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 147.8
[M+Na]+ 274.01200 156.6
[M-H]- 250.01550 147.5
[M+NH4]+ 269.05660 165.2
[M+K]+ 289.98594 153.1
[M+H-H2O]+ 234.02004 139.4
[M+HCOO]- 296.02098 162.2
[M+CH3COO]- 310.03663 192.8
[M+Na-2H]- 271.99745 148.7
[M]+ 251.02223 146.2
[M]- 251.02333 146.2
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