CID 3004822

Nsc659839

Structural Information

Molecular Formula
C17H10N4S2
SMILES
C1=CC=C2C(=C1)NC(=S)N2/C=C(\C#N)/C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H10N4S2/c18-9-11(16-19-13-6-2-4-8-15(13)23-16)10-21-14-7-3-1-5-12(14)20-17(21)22/h1-8,10H,(H,20,22)/b11-10+
InChIKey
FVJSRQFHKCXCMJ-ZHACJKMWSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04198 188.3
[M+Na]+ 357.02392 204.7
[M-H]- 333.02742 192.1
[M+NH4]+ 352.06852 203.0
[M+K]+ 372.99786 194.2
[M+H-H2O]+ 317.03196 175.7
[M+HCOO]- 379.03290 196.6
[M+CH3COO]- 393.04855 197.7
[M+Na-2H]- 355.00937 187.5
[M]+ 334.03415 187.8
[M]- 334.03525 187.8
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

No patent data available for this compound.