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]+ 336.03032 169.0
[M+Na]+ 358.01226 174.8
[M-H]- 334.01576 172.5
[M+NH4]+ 353.05686 183.1
[M+K]+ 373.98620 172.2
[M+H-H2O]+ 318.02030 163.3
[M+HCOO]- 380.02124 181.4
[M+CH3COO]- 394.03689 202.7
[M+Na-2H]- 355.99771 171.0
[M]+ 335.02249 176.6
[M]- 335.02359 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.