CID 393559

Nsc695629

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CCCC(C(=O)NC1=CC=CC2=C1N=CN2)C(=O)OCC
InChI
InChI=1S/C15H19N3O3/c1-3-6-10(15(20)21-4-2)14(19)18-12-8-5-7-11-13(12)17-9-16-11/h5,7-10H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
TUPMTKHREUFARM-UHFFFAOYSA-N
Compound name
ethyl 2-(1H-benzimidazol-4-ylcarbamoyl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.14264 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 167.8
[M+Na]+ 312.131858 174.0
[M-H]- 288.135364 168.4
[M+NH4]+ 307.176463 182.4
[M+K]+ 328.105798 170.8
[M+H-H2O]+ 272.139900 159.7
[M+HCOO]- 334.140841 187.4
[M+CH3COO]- 348.156491 201.1
[M+Na-2H]- 310.117306 170.3
[M]+ 289.14209142 170.5
[M]- 289.14318858 170.5
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.