CID 514450

Schembl5207323

Structural Information

Molecular Formula
C19H19F2N3OS
SMILES
CC(C)N1C(=C(C(=N1)CO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C19H19F2N3OS/c1-12(2)24-19(26-16-9-14(20)8-15(21)10-16)17(18(11-25)23-24)7-13-3-5-22-6-4-13/h3-6,8-10,12,25H,7,11H2,1-2H3
InChIKey
XKMLQNVIELJJRO-UHFFFAOYSA-N
Compound name
[5-(3,5-difluorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

375.1217 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12898 185.3
[M+Na]+ 398.11092 195.4
[M-H]- 374.11442 188.3
[M+NH4]+ 393.15552 195.6
[M+K]+ 414.08486 187.7
[M+H-H2O]+ 358.11896 174.3
[M+HCOO]- 420.11990 196.9
[M+CH3COO]- 434.13555 194.6
[M+Na-2H]- 396.09637 181.4
[M]+ 375.12115 187.3
[M]- 375.12225 187.3
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

patents stripe