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

90
Patents

380.0878 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.095076 213.8
[M+Na]+ 403.077018 219.0
[M-H]- 379.080524 215.5
[M+NH4]+ 398.121623 219.0
[M+K]+ 419.050958 210.0
[M+H-H2O]+ 363.085060 200.4
[M+HCOO]- 425.086001 214.8
[M+CH3COO]- 439.101651 234.6
[M+Na-2H]- 401.062466 207.7
[M]+ 380.08725142 198.0
[M]- 380.08834858 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