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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.134256	166.8
[M+Na]+	310.116198	173.3
[M-H]-	286.119704	167.4
[M+NH4]+	305.160803	181.3
[M+K]+	326.090138	169.5
[M+H-H2O]+	270.124240	158.7
[M+HCOO]-	332.125181	186.5
[M+CH3COO]-	346.140831	200.3
[M+Na-2H]-	308.101646	169.3
[M]+	287.12643142	168.7
[M]-	287.12752858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.