CID 236551

2795-60-0

Structural Information

Molecular Formula
C13H8F3NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H8F3NO4S/c14-13(15,16)9-6-7-12(11(8-9)17(18)19)22(20,21)10-4-2-1-3-5-10/h1-8H
InChIKey
KERXJRVFGPTLCU-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

331.0126 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01988 164.6
[M+Na]+ 354.00182 172.7
[M-H]- 330.00532 167.9
[M+NH4]+ 349.04642 177.6
[M+K]+ 369.97576 163.9
[M+H-H2O]+ 314.00986 159.4
[M+HCOO]- 376.01080 179.6
[M+CH3COO]- 390.02645 196.8
[M+Na-2H]- 351.98727 171.2
[M]+ 331.01205 161.4
[M]- 331.01315 161.4
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