CID 130116306

2-(trifluoromethyl)pyrimidine-5-sulfonyl chloride

Structural Information

Molecular Formula
C5H2ClF3N2O2S
SMILES
C1=C(C=NC(=N1)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C5H2ClF3N2O2S/c6-14(12,13)3-1-10-4(11-2-3)5(7,8)9/h1-2H
InChIKey
XJCMEKCFFUNUFB-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)pyrimidine-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.94775 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95503 139.1
[M+Na]+ 268.93697 151.1
[M-H]- 244.94047 137.3
[M+NH4]+ 263.98157 155.3
[M+K]+ 284.91091 146.5
[M+H-H2O]+ 228.94501 131.2
[M+HCOO]- 290.94595 147.1
[M+CH3COO]- 304.96160 184.2
[M+Na-2H]- 266.92242 144.7
[M]+ 245.94720 139.7
[M]- 245.94830 139.7
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.