CID 43531747

1-[3-(trifluoromethyl)phenyl]-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C10H6ClF3N2O2S
SMILES
C1=CC(=CC(=C1)N2C=C(C=N2)S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C10H6ClF3N2O2S/c11-19(17,18)9-5-15-16(6-9)8-3-1-2-7(4-8)10(12,13)14/h1-6H
InChIKey
CDDIOBBKJKXXCG-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.97906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98634 159.7
[M+Na]+ 332.96828 172.0
[M-H]- 308.97178 161.3
[M+NH4]+ 328.01288 175.2
[M+K]+ 348.94222 166.2
[M+H-H2O]+ 292.97632 150.9
[M+HCOO]- 354.97726 168.4
[M+CH3COO]- 368.99291 195.8
[M+Na-2H]- 330.95373 162.2
[M]+ 309.97851 161.2
[M]- 309.97961 161.2
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.