CID 45102710

Jnj-42041935

Structural Information

Molecular Formula
C12H6ClF3N4O3
SMILES
C1=C2C(=CC(=C1Cl)OC(F)(F)F)N=C(N2)N3C=C(C=N3)C(=O)O
InChI
InChI=1S/C12H6ClF3N4O3/c13-6-1-7-8(2-9(6)23-12(14,15)16)19-11(18-7)20-4-5(3-17-20)10(21)22/h1-4H,(H,18,19)(H,21,22)
InChIKey
FXHHASJVTYRJHH-UHFFFAOYSA-N
Compound name
1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

60
Patents

346.00806 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.01534 167.9
[M+Na]+ 368.99728 180.7
[M-H]- 345.00078 166.2
[M+NH4]+ 364.04188 180.1
[M+K]+ 384.97122 174.3
[M+H-H2O]+ 329.00532 157.9
[M+HCOO]- 391.00626 177.7
[M+CH3COO]- 405.02191 202.1
[M+Na-2H]- 366.98273 169.5
[M]+ 346.00751 169.3
[M]- 346.00861 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe