CID 395851

Nsc700854

Structural Information

Molecular Formula
C19H14N4O4S
SMILES
CCOC(=O)C1=CN(C(=S)N2C1=NC3=CC=CC=C32)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H14N4O4S/c1-2-27-18(24)14-11-21(12-7-9-13(10-8-12)23(25)26)19(28)22-16-6-4-3-5-15(16)20-17(14)22/h3-11H,2H2,1H3
InChIKey
VSKJSKQPIVUALL-UHFFFAOYSA-N
Compound name
ethyl 2-(4-nitrophenyl)-1-sulfanylidenepyrimido[1,6-a]benzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07358 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08086 189.7
[M+Na]+ 417.06280 199.3
[M-H]- 393.06630 195.7
[M+NH4]+ 412.10740 200.2
[M+K]+ 433.03674 189.0
[M+H-H2O]+ 377.07084 184.8
[M+HCOO]- 439.07178 205.4
[M+CH3COO]- 453.08743 213.7
[M+Na-2H]- 415.04825 195.0
[M]+ 394.07303 194.3
[M]- 394.07413 194.3
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.