CID 5371085

52363-40-3

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

COC(=O)/C=C/C1=CN=CN1

InChI

InChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)/b3-2+

InChIKey

ZXKOENSQFURTSZ-NSCUHMNNSA-N

Compound name

methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 100
Patents: 152.05858 Da
Monoisotopic Mass: 0.4
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]+	153.065856	131.1
[M+Na]+	175.047798	139.2
[M-H]-	151.051304	130.7
[M+NH4]+	170.092403	150.5
[M+K]+	191.021738	137.3
[M+H-H2O]+	135.055840	124.3
[M+HCOO]-	197.056781	152.8
[M+CH3COO]-	211.072431	169.8
[M+Na-2H]-	173.033246	136.2
[M]+	152.05803142	130.7
[M]-	152.05912858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe