CID 154691466

Methyl 2-amino-5-[(trifluoromethyl)sulfanyl]benzoate

Structural Information

Molecular Formula
C9H8F3NO2S
SMILES
COC(=O)C1=C(C=CC(=C1)SC(F)(F)F)N
InChI
InChI=1S/C9H8F3NO2S/c1-15-8(14)6-4-5(2-3-7(6)13)16-9(10,11)12/h2-4H,13H2,1H3
InChIKey
HPRBPDIITDVZLM-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-(trifluoromethylsulfanyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

251.02278 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03006 154.2
[M+Na]+ 274.01200 161.5
[M+NH4]+ 269.05660 159.2
[M+K]+ 289.98594 155.9
[M-H]- 250.01550 151.0
[M+Na-2H]- 271.99745 156.6
[M]+ 251.02223 154.4
[M]- 251.02333 154.4
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