CID 117418

14371-82-5

Structural Information

Molecular Formula
C7H4F3NO2S
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H
InChIKey
HUJMWBOFGAQSMR-UHFFFAOYSA-N
Compound name
2-nitro-4-(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

222.99149 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.99877 135.6
[M+Na]+ 245.98071 144.8
[M-H]- 221.98421 136.2
[M+NH4]+ 241.02531 153.8
[M+K]+ 261.95465 137.7
[M+H-H2O]+ 205.98875 132.3
[M+HCOO]- 267.98969 151.9
[M+CH3COO]- 282.00534 180.6
[M+Na-2H]- 243.96616 140.7
[M]+ 222.99094 132.1
[M]- 222.99204 132.1
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