CID 2775780

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

Structural Information

Molecular Formula
C7H3ClF3NO4S
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
InChIKey
KXEMVGQZZLRLBE-UHFFFAOYSA-N
Compound name
2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

288.94235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.94963 146.6
[M+Na]+ 311.93157 156.4
[M-H]- 287.93507 147.3
[M+NH4]+ 306.97617 162.7
[M+K]+ 327.90551 148.0
[M+H-H2O]+ 271.93961 144.5
[M+HCOO]- 333.94055 157.7
[M+CH3COO]- 347.95620 186.7
[M+Na-2H]- 309.91702 153.2
[M]+ 288.94180 145.8
[M]- 288.94290 145.8
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