CID 88042

2-amino-4-(trifluoromethyl)benzenethiol hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

571
Patents

193.0173 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02458 132.3
[M+Na]+ 216.00652 142.2
[M-H]- 192.01002 132.4
[M+NH4]+ 211.05112 152.3
[M+K]+ 231.98046 138.4
[M+H-H2O]+ 176.01456 124.6
[M+HCOO]- 238.01550 147.7
[M+CH3COO]- 252.03115 183.5
[M+Na-2H]- 213.99197 135.0
[M]+ 193.01675 128.6
[M]- 193.01785 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