CID 89944381

1270093-99-6

Structural Information

Molecular Formula
C10H13NO4S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13NO4S/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey
QKZNLZTVEVNSPE-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

243.05653 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06381 151.0
[M+Na]+ 266.04575 157.6
[M-H]- 242.04925 152.9
[M+NH4]+ 261.09035 167.3
[M+K]+ 282.01969 154.7
[M+H-H2O]+ 226.05379 145.1
[M+HCOO]- 288.05473 166.4
[M+CH3COO]- 302.07038 188.9
[M+Na-2H]- 264.03120 152.4
[M]+ 243.05598 151.9
[M]- 243.05708 151.9
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