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

72
Patents

222.99149 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.998766 135.6
[M+Na]+ 245.980708 144.8
[M-H]- 221.984214 136.2
[M+NH4]+ 241.025313 153.8
[M+K]+ 261.954648 137.7
[M+H-H2O]+ 205.988750 132.3
[M+HCOO]- 267.989691 151.9
[M+CH3COO]- 282.005341 180.6
[M+Na-2H]- 243.966156 140.7
[M]+ 222.99094142 132.1
[M]- 222.99203858 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