CID 15482053

2-(((benzyloxy)carbonyl)amino)ethane-1-sulfonic acid

Structural Information

Molecular Formula
C10H13NO5S
SMILES
C1=CC=C(C=C1)COC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C10H13NO5S/c12-10(11-6-7-17(13,14)15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14,15)
InChIKey
GYGORJGOOCHDDL-UHFFFAOYSA-N
Compound name
2-(phenylmethoxycarbonylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

259.05145 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05873 154.6
[M+Na]+ 282.04067 160.6
[M-H]- 258.04417 156.6
[M+NH4]+ 277.08527 170.4
[M+K]+ 298.01461 158.0
[M+H-H2O]+ 242.04871 148.1
[M+HCOO]- 304.04965 172.0
[M+CH3COO]- 318.06530 188.2
[M+Na-2H]- 280.02612 159.0
[M]+ 259.05090 157.9
[M]- 259.05200 157.9
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