PubChemLite - Amino-bis(4-fluorophenyl)-oxo-[?]carbonitrile (C26H17F2N5OS)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(N3C4=C(C(=C(C(=N4)N)C#N)C5=CC=C(C=C5)F)SC3=N2)C6=CC=C(C=C6)F)C(=O)C1

InChI

InChI=1S/C26H17F2N5OS/c27-15-8-4-13(5-9-15)20-17(12-29)24(30)32-25-23(20)35-26-31-18-2-1-3-19(34)21(18)22(33(25)26)14-6-10-16(28)11-7-14/h4-11,22H,1-3H2,(H2,30,32)

InChIKey

HNNHQKGQZIYORQ-UHFFFAOYSA-N

Compound name

13-amino-9,15-bis(4-fluorophenyl)-7-oxo-17-thia-2,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12,14-pentaene-14-carbonitrile

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]+	486.11946	217.9
[M+Na]+	508.10140	231.1
[M-H]-	484.10490	220.7
[M+NH4]+	503.14600	224.8
[M+K]+	524.07534	217.2
[M+H-H2O]+	468.10944	199.8
[M+HCOO]-	530.11038	221.9
[M+CH3COO]-	544.12603	222.8
[M+Na-2H]-	506.08685	214.7
[M]+	485.11163	210.8
[M]-	485.11273	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11946

217.9

[M+Na]+

508.10140

231.1

[M-H]-

484.10490

220.7

[M+NH4]+

503.14600

224.8

[M+K]+

524.07534

217.2

[M+H-H2O]+

468.10944

199.8

[M+HCOO]-

530.11038

221.9

[M+CH3COO]-

544.12603

222.8

[M+Na-2H]-

506.08685

214.7

[M]+

485.11163

210.8

[M]-

485.11273

210.8

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

Amino-bis(4-fluorophenyl)-oxo-[?]carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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