PubChemLite - Chembl196697 (C18H14F3N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)C=NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N

InChI

InChI=1S/C18H14F3N3O6S2/c1-9-2-3-14-11(4-9)17(25)10(8-30-14)7-24-13-5-12(18(19,20)21)15(31(22,26)27)6-16(13)32(23,28)29/h2-8H,1H3,(H2,22,26,27)(H2,23,28,29)

InChIKey

MVPBHYZRCUSRBW-UHFFFAOYSA-N

Compound name

4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]-6-(trifluoromethyl)benzene-1,3-disulfonamide

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]+	490.03490	207.3
[M+Na]+	512.01684	216.5
[M-H]-	488.02034	211.4
[M+NH4]+	507.06144	213.7
[M+K]+	527.99078	211.0
[M+H-H2O]+	472.02488	196.4
[M+HCOO]-	534.02582	215.7
[M+CH3COO]-	548.04147	240.4
[M+Na-2H]-	510.00229	213.4
[M]+	489.02707	208.9
[M]-	489.02817	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.03490

207.3

[M+Na]+

512.01684

216.5

[M-H]-

488.02034

211.4

[M+NH4]+

507.06144

213.7

[M+K]+

527.99078

211.0

[M+H-H2O]+

472.02488

196.4

[M+HCOO]-

534.02582

215.7

[M+CH3COO]-

548.04147

240.4

[M+Na-2H]-

510.00229

213.4

[M]+

489.02707

208.9

[M]-

489.02817

208.9

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

Chembl196697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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