CID 43349230

1097804-95-9

Structural Information

Molecular Formula

C₉H₆F₂N₂O₂

SMILES

C1=CC2=C(C=C1C(=O)O)NC(=N2)C(F)F

InChI

InChI=1S/C9H6F2N2O2/c10-7(11)8-12-5-2-1-4(9(14)15)3-6(5)13-8/h1-3,7H,(H,12,13)(H,14,15)

InChIKey

KMNBJTKSHJADAJ-UHFFFAOYSA-N

Compound name

2-(difluoromethyl)-3H-benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.03973 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]+	213.047006	139.0
[M+Na]+	235.028948	149.5
[M-H]-	211.032454	136.6
[M+NH4]+	230.073553	156.6
[M+K]+	251.002888	145.2
[M+H-H2O]+	195.036990	131.0
[M+HCOO]-	257.037931	156.5
[M+CH3COO]-	271.053581	181.4
[M+Na-2H]-	233.014396	142.9
[M]+	212.03918142	136.8
[M]-	212.04027858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe