CID 3004560

Nsc658341

Structural Information

Molecular Formula
C15H15N3O6S
SMILES
CCOC(=O)C(=CN1C2=C(C=CC(=C2)[N+](=O)[O-])NC1=S)C(=O)OCC
InChI
InChI=1S/C15H15N3O6S/c1-3-23-13(19)10(14(20)24-4-2)8-17-12-7-9(18(21)22)5-6-11(12)16-15(17)25/h5-8H,3-4H2,1-2H3,(H,16,25)
InChIKey
JKSMSWNEXVFQFQ-UHFFFAOYSA-N
Compound name
diethyl 2-[(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.06815 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07543 180.6
[M+Na]+ 388.05737 187.3
[M-H]- 364.06087 181.9
[M+NH4]+ 383.10197 192.0
[M+K]+ 404.03131 179.2
[M+H-H2O]+ 348.06541 178.0
[M+HCOO]- 410.06635 195.3
[M+CH3COO]- 424.08200 202.6
[M+Na-2H]- 386.04282 182.0
[M]+ 365.06760 184.6
[M]- 365.06870 184.6
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.