CID 9802596

Unii-ywx923e9ld

Structural Information

Molecular Formula
C18H16F3N3O4S
SMILES
COC1=CC=C(C=C1)C2=CC(=NN2C3=CC(=C(C=C3)S(=O)(=O)N)CO)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O4S/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
InChIKey
MVZNVBXATDCMMJ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

96
Patents

427.08136 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.088636 195.4
[M+Na]+ 450.070578 205.3
[M-H]- 426.074084 198.4
[M+NH4]+ 445.115183 203.8
[M+K]+ 466.044518 198.8
[M+H-H2O]+ 410.078620 184.6
[M+HCOO]- 472.079561 206.5
[M+CH3COO]- 486.095211 222.0
[M+Na-2H]- 448.056026 195.2
[M]+ 427.08081142 195.7
[M]- 427.08190858 195.7
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