CID 393560

Nsc695630

Structural Information

Molecular Formula
C15H17N3O3
SMILES
CCOC(=O)C(CC=C)C(=O)NC1=CC=CC2=C1N=CN2
InChI
InChI=1S/C15H17N3O3/c1-3-6-10(15(20)21-4-2)14(19)18-12-8-5-7-11-13(12)17-9-16-11/h3,5,7-10H,1,4,6H2,2H3,(H,16,17)(H,18,19)
InChIKey
PKPUREDTQSZWRC-UHFFFAOYSA-N
Compound name
ethyl 2-(1H-benzimidazol-4-ylcarbamoyl)pent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.12698 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13426 166.8
[M+Na]+ 310.11620 173.3
[M-H]- 286.11970 167.4
[M+NH4]+ 305.16080 181.3
[M+K]+ 326.09014 169.5
[M+H-H2O]+ 270.12424 158.7
[M+HCOO]- 332.12518 186.5
[M+CH3COO]- 346.14083 200.3
[M+Na-2H]- 308.10165 169.3
[M]+ 287.12643 168.7
[M]- 287.12753 168.7
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.