CID 3004826

Nsc659846

Structural Information

Molecular Formula
C17H9N5O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/N3C4=C(C=CC(=C4)[N+](=O)[O-])NC3=S)/C#N
InChI
InChI=1S/C17H9N5O2S2/c18-8-10(16-19-13-3-1-2-4-15(13)26-16)9-21-14-7-11(22(23)24)5-6-12(14)20-17(21)25/h1-7,9H,(H,20,25)/b10-9+
InChIKey
QJVUKZARGGNAFA-MDZDMXLPSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.01978 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.02706 201.4
[M+Na]+ 402.00900 214.4
[M-H]- 378.01250 204.9
[M+NH4]+ 397.05360 212.7
[M+K]+ 417.98294 201.3
[M+H-H2O]+ 362.01704 191.8
[M+HCOO]- 424.01798 209.5
[M+CH3COO]- 438.03363 214.6
[M+Na-2H]- 399.99445 202.4
[M]+ 379.01923 198.1
[M]- 379.02033 198.1
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.