CID 16760691

Tak-701

Structural Information

Molecular Formula
C18H16N6S2
SMILES
[C-]#[N+]/C(=C(/N)\SC1=CC=CC=C1N)/C(=C(\N)/SC2=CC=CC=C2N)/C#N
InChI
InChI=1S/C18H16N6S2/c1-24-16(18(23)26-15-9-5-3-7-13(15)21)11(10-19)17(22)25-14-8-4-2-6-12(14)20/h2-9H,20-23H2/b17-11+,18-16-
InChIKey
OSXOBXXOVNWNOP-UNEKJRSWSA-N
Compound name
(Z,2Z)-4-amino-2-[amino-(2-aminophenyl)sulfanylmethylidene]-4-(2-aminophenyl)sulfanyl-3-isocyanobut-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

380.0878 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09508 213.8
[M+Na]+ 403.07702 219.0
[M-H]- 379.08052 215.5
[M+NH4]+ 398.12162 219.0
[M+K]+ 419.05096 210.0
[M+H-H2O]+ 363.08506 200.4
[M+HCOO]- 425.08600 214.8
[M+CH3COO]- 439.10165 234.6
[M+Na-2H]- 401.06247 207.7
[M]+ 380.08725 198.0
[M]- 380.08835 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe