CID 135511043

(2e)-2-(1h-benzimidazol-2-yl)-2-(3,4-diamino-5-but-3-enoyl-thiazol-2-ylidene)acetonitrile

Structural Information

Molecular Formula
C16H14N6OS
SMILES
C=CC/C(=C/1\C(=N)N(/C(=C(/C#N)\C2=NC3=CC=CC=C3N2)/S1)N)/O
InChI
InChI=1S/C16H14N6OS/c1-2-5-12(23)13-14(18)22(19)16(24-13)9(8-17)15-20-10-6-3-4-7-11(10)21-15/h2-4,6-7,18,23H,1,5,19H2,(H,20,21)/b13-12-,16-9+,18-14?
InChIKey
PQVWJQXINZZKEB-HNYKBBRISA-N
Compound name
(2E)-2-[(5Z)-3-amino-5-(1-hydroxybut-3-enylidene)-4-imino-1,3-thiazolidin-2-ylidene]-2-(1H-benzimidazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.09497 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10225 190.7
[M+Na]+ 361.08419 201.7
[M-H]- 337.08769 191.6
[M+NH4]+ 356.12879 201.8
[M+K]+ 377.05813 193.1
[M+H-H2O]+ 321.09223 176.1
[M+HCOO]- 383.09317 201.7
[M+CH3COO]- 397.10882 197.8
[M+Na-2H]- 359.06964 187.1
[M]+ 338.09442 183.8
[M]- 338.09552 183.8
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

No patent data available for this compound.