CID 393558

Nsc695628

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CCOC(=O)CC(=O)NC1=CC=CC2=C1N=CN2
InChI
InChI=1S/C12H13N3O3/c1-2-18-11(17)6-10(16)15-9-5-3-4-8-12(9)14-7-13-8/h3-5,7H,2,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
MNQCTMKWQNNLOI-UHFFFAOYSA-N
Compound name
ethyl 3-(1H-benzimidazol-4-ylamino)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 153.6
[M+Na]+ 270.08491 161.5
[M-H]- 246.08841 154.6
[M+NH4]+ 265.12951 170.0
[M+K]+ 286.05885 158.4
[M+H-H2O]+ 230.09295 145.9
[M+HCOO]- 292.09389 175.2
[M+CH3COO]- 306.10954 191.3
[M+Na-2H]- 268.07036 158.9
[M]+ 247.09514 155.8
[M]- 247.09624 155.8
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.