CID 14033113

2-amino-3-{4-[(trifluoromethyl)sulfanyl]phenyl}propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H10F3NO2S
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)SC(F)(F)F
InChI
InChI=1S/C10H10F3NO2S/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKey
VUQLYNOIWQJJOW-UHFFFAOYSA-N
Compound name
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

265.03842 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04570 152.4
[M+Na]+ 288.02764 159.0
[M-H]- 264.03114 150.0
[M+NH4]+ 283.07224 167.9
[M+K]+ 304.00158 154.9
[M+H-H2O]+ 248.03568 143.8
[M+HCOO]- 310.03662 163.9
[M+CH3COO]- 324.05227 193.7
[M+Na-2H]- 286.01309 151.9
[M]+ 265.03787 148.3
[M]- 265.03897 148.3
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