CID 135774

86604-68-4

Structural Information

Molecular Formula
C16H14F3N3O2S
SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C16H14F3N3O2S/c1-9-13(20-6-5-14(9)24-2)8-25(23)15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey
OWWKQFJLNQHYQS-UHFFFAOYSA-N
Compound name
2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

369.0759 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08318 180.8
[M+Na]+ 392.06512 192.7
[M-H]- 368.06862 180.8
[M+NH4]+ 387.10972 192.4
[M+K]+ 408.03906 185.7
[M+H-H2O]+ 352.07316 170.5
[M+HCOO]- 414.07410 190.9
[M+CH3COO]- 428.08975 211.1
[M+Na-2H]- 390.05057 181.2
[M]+ 369.07535 183.2
[M]- 369.07645 183.2
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