CID 395847

Nsc700850

Structural Information

Molecular Formula
C14H13N3O2S
SMILES
CCOC(=O)C1=CN(C(=S)N2C1=NC3=CC=CC=C32)C
InChI
InChI=1S/C14H13N3O2S/c1-3-19-13(18)9-8-16(2)14(20)17-11-7-5-4-6-10(11)15-12(9)17/h4-8H,3H2,1-2H3
InChIKey
DOIOJXMAZVGICV-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-1-sulfanylidenepyrimido[1,6-a]benzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07285 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08013 163.7
[M+Na]+ 310.06207 177.0
[M-H]- 286.06557 166.8
[M+NH4]+ 305.10667 180.9
[M+K]+ 326.03601 171.7
[M+H-H2O]+ 270.07011 156.7
[M+HCOO]- 332.07105 179.4
[M+CH3COO]- 346.08670 176.3
[M+Na-2H]- 308.04752 166.8
[M]+ 287.07230 171.6
[M]- 287.07340 171.6
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.