CID 447514

Cra_9785

Structural Information

Molecular Formula
C15H11F3N4O2
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=C(C=CC(=C3)OC(F)(F)F)O
InChI
InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
InChIKey
PJUALJXOBAXGBO-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

336.0834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09068 171.1
[M+Na]+ 359.07262 180.9
[M-H]- 335.07612 170.8
[M+NH4]+ 354.11722 182.9
[M+K]+ 375.04656 174.1
[M+H-H2O]+ 319.08066 160.8
[M+HCOO]- 381.08160 187.7
[M+CH3COO]- 395.09725 209.4
[M+Na-2H]- 357.05807 174.7
[M]+ 336.08285 166.1
[M]- 336.08395 166.1
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