CID 122164281

1989638-24-5

Structural Information

Molecular Formula
C12H14ClNO6S
SMILES
COC(=O)[C@H](CS(=O)(=O)Cl)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H14ClNO6S/c1-19-11(15)10(8-21(13,17)18)14-12(16)20-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)/t10-/m0/s1
InChIKey
FZZFTZQDSRBGKT-JTQLQIEISA-N
Compound name
methyl (2R)-3-chlorosulfonyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.02304 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.030316 169.0
[M+Na]+ 358.012258 174.8
[M-H]- 334.015764 172.5
[M+NH4]+ 353.056863 183.1
[M+K]+ 373.986198 172.2
[M+H-H2O]+ 318.020300 163.3
[M+HCOO]- 380.021241 181.4
[M+CH3COO]- 394.036891 202.7
[M+Na-2H]- 355.997706 171.0
[M]+ 335.02249142 176.6
[M]- 335.02358858 176.6
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

No patent data available for this compound.