CID 395850

Nsc700853

Structural Information

Molecular Formula
C19H15N3O2S
SMILES
CCOC(=O)C1=CN(C(=S)N2C1=NC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C19H15N3O2S/c1-2-24-18(23)14-12-21(13-8-4-3-5-9-13)19(25)22-16-11-7-6-10-15(16)20-17(14)22/h3-12H,2H2,1H3
InChIKey
DUGHEVHYXNELJE-UHFFFAOYSA-N
Compound name
ethyl 2-phenyl-1-sulfanylidenepyrimido[1,6-a]benzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0885 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09578 181.4
[M+Na]+ 372.07772 193.8
[M-H]- 348.08122 187.4
[M+NH4]+ 367.12232 195.3
[M+K]+ 388.05166 186.8
[M+H-H2O]+ 332.08576 172.7
[M+HCOO]- 394.08670 196.8
[M+CH3COO]- 408.10235 192.7
[M+Na-2H]- 370.06317 184.3
[M]+ 349.08795 188.2
[M]- 349.08905 188.2
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.