CID 3006531

U0126

Structural Information

Molecular Formula
C18H16N6S2
SMILES
C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N
InChI
InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey
DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Compound name
(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3490
References

1424
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 192.8
[M+Na]+ 403.07702 197.3
[M+NH4]+ 398.12162 192.1
[M+K]+ 419.05096 186.7
[M-H]- 379.08052 184.8
[M+Na-2H]- 401.06247 191.2
[M]+ 380.08725 190.2
[M]- 380.08835 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe