CID 54594666

2-cyano-4-(trifluoromethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H3ClF3NO2S
SMILES
C1=CC(=C(C=C1C(F)(F)F)C#N)S(=O)(=O)Cl
InChI
InChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
InChIKey
MITFCFJALKLPLC-UHFFFAOYSA-N
Compound name
2-cyano-4-(trifluoromethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

268.9525 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.95978 152.7
[M+Na]+ 291.94172 165.6
[M-H]- 267.94522 153.9
[M+NH4]+ 286.98632 169.1
[M+K]+ 307.91566 161.0
[M+H-H2O]+ 251.94976 139.9
[M+HCOO]- 313.95070 160.1
[M+CH3COO]- 327.96635 201.4
[M+Na-2H]- 289.92717 155.6
[M]+ 268.95195 148.7
[M]- 268.95305 148.7
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

patents stripe