CID 59503811

1111269-40-9

Structural Information

Molecular Formula

C₈H₅ClF₂N₂

SMILES

C1=CC(=C(C2=C1NC(=N2)CCl)F)F

InChI

InChI=1S/C8H5ClF2N2/c9-3-6-12-5-2-1-4(10)7(11)8(5)13-6/h1-2H,3H2,(H,12,13)

InChIKey

COFYXFSSDRHBSB-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4,5-difluoro-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 202.01093 Da
Monoisotopic Mass: 2.1
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]+	203.018206	133.8
[M+Na]+	225.000148	147.4
[M-H]-	201.003654	132.7
[M+NH4]+	220.044753	154.1
[M+K]+	240.974088	141.0
[M+H-H2O]+	185.008190	126.3
[M+HCOO]-	247.009131	149.9
[M+CH3COO]-	261.024781	147.5
[M+Na-2H]-	222.985596	139.9
[M]+	202.01038142	134.5
[M]-	202.01147858	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe