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]+ 395.080856 189.7
[M+Na]+ 417.062798 199.3
[M-H]- 393.066304 195.7
[M+NH4]+ 412.107403 200.2
[M+K]+ 433.036738 189.0
[M+H-H2O]+ 377.070840 184.8
[M+HCOO]- 439.071781 205.4
[M+CH3COO]- 453.087431 213.7
[M+Na-2H]- 415.048246 195.0
[M]+ 394.07303142 194.3
[M]- 394.07412858 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.