CID 71821

Chlormidazole

Structural Information

Molecular Formula

C₁₅H₁₃ClN₂

SMILES

CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

InChIKey

WNAQOLSMVPFGTE-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]-2-methylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 2750
Patents: 256.07672 Da
Monoisotopic Mass: 4.1
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]+	257.08400	156.7
[M+Na]+	279.06594	168.9
[M-H]-	255.06944	162.2
[M+NH4]+	274.11054	175.1
[M+K]+	295.03988	161.9
[M+H-H2O]+	239.07398	148.5
[M+HCOO]-	301.07492	175.3
[M+CH3COO]-	315.09057	170.0
[M+Na-2H]-	277.05139	162.5
[M]+	256.07617	161.3
[M]-	256.07727	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe