CID 135461928

330196-48-0

Structural Information

Molecular Formula

C₁₂H₁₀ClN₃O

SMILES

CN1C2=CC=CC=C2N=C1/C(=C(/CCl)\O)/C#N

InChI

InChI=1S/C12H10ClN3O/c1-16-10-5-3-2-4-9(10)15-12(16)8(7-14)11(17)6-13/h2-5,17H,6H2,1H3/b11-8-

InChIKey

DWILXDFKUQCMPO-FLIBITNWSA-N

Compound name

(Z)-4-chloro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.05124 Da
Monoisotopic Mass: 1.5
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]+	248.058516	156.4
[M+Na]+	270.040458	168.5
[M-H]-	246.043964	156.3
[M+NH4]+	265.085063	172.2
[M+K]+	286.014398	161.4
[M+H-H2O]+	230.048500	142.9
[M+HCOO]-	292.049441	168.5
[M+CH3COO]-	306.065091	201.0
[M+Na-2H]-	268.025906	159.0
[M]+	247.05069142	153.8
[M]-	247.05178858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.