PubChemLite - 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (C18H12F6N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC(=O)C(F)(F)F)C(=O)N)SSC2=C(C=C(C=C2)NC(=O)C(F)(F)F)C(=O)N

InChI

InChI=1S/C18H12F6N4O4S2/c19-17(20,21)15(31)27-7-1-3-11(9(5-7)13(25)29)33-34-12-4-2-8(6-10(12)14(26)30)28-16(32)18(22,23)24/h1-6H,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)

InChIKey

TUMSVUSNVUYTJB-UHFFFAOYSA-N

Compound name

2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.02768	205.2
[M+Na]+	549.00962	208.7
[M-H]-	525.01312	201.2
[M+NH4]+	544.05422	208.6
[M+K]+	564.98356	201.9
[M+H-H2O]+	509.01766	191.4
[M+HCOO]-	571.01860	207.6
[M+CH3COO]-	585.03425	248.4
[M+Na-2H]-	546.99507	202.2
[M]+	526.01985	197.6
[M]-	526.02095	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.02768

205.2

[M+Na]+

549.00962

208.7

[M-H]-

525.01312

201.2

[M+NH4]+

544.05422

208.6

[M+K]+

564.98356

201.9

[M+H-H2O]+

509.01766

191.4

[M+HCOO]-

571.01860

207.6

[M+CH3COO]-

585.03425

248.4

[M+Na-2H]-

546.99507

202.2

[M]+

526.01985

197.6

[M]-

526.02095

197.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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