CID 2798773

Maybridge4_000121

Structural Information

Molecular Formula
C16H14F3N3O2S
SMILES
CC1=NC=C(C(=C1O)CO)CSC2=NC3=C(N2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H14F3N3O2S/c1-8-14(24)11(6-23)9(5-20-8)7-25-15-21-12-3-2-10(16(17,18)19)4-13(12)22-15/h2-5,23-24H,6-7H2,1H3,(H,21,22)
InChIKey
WLUKKTLBTKOTSG-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-2-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

369.0759 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.083176 181.0
[M+Na]+ 392.065118 193.0
[M-H]- 368.068624 178.6
[M+NH4]+ 387.109723 191.7
[M+K]+ 408.039058 184.4
[M+H-H2O]+ 352.073160 171.5
[M+HCOO]- 414.074101 189.1
[M+CH3COO]- 428.089751 207.6
[M+Na-2H]- 390.050566 181.2
[M]+ 369.07535142 181.6
[M]- 369.07644858 181.6
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

No patent data available for this compound.