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-methyl-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.