CID 13032477

2-amino-5-(trifluoromethyl)benzene-1-thiol

Structural Information

Molecular Formula
C7H6F3NS
SMILES
C1=CC(=C(C=C1C(F)(F)F)S)N
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
InChIKey
NYIDBADGAFFUTB-UHFFFAOYSA-N
Compound name
2-amino-5-(trifluoromethyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

193.0173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.024576 132.3
[M+Na]+ 216.006518 142.2
[M-H]- 192.010024 132.4
[M+NH4]+ 211.051123 152.3
[M+K]+ 231.980458 138.4
[M+H-H2O]+ 176.014560 124.6
[M+HCOO]- 238.015501 147.7
[M+CH3COO]- 252.031151 183.5
[M+Na-2H]- 213.991966 135.0
[M]+ 193.01675142 128.6
[M]- 193.01784858 128.6
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