CID 20055593

112898-30-3

Structural Information

Molecular Formula
C12H16N2O6S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCS(=O)(=O)N)C(=O)O
InChI
InChI=1S/C12H16N2O6S/c13-21(18,19)7-6-10(11(15)16)14-12(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)(H2,13,18,19)/t10-/m0/s1
InChIKey
GTAGASVUOLXUGJ-JTQLQIEISA-N
Compound name
(2S)-2-(phenylmethoxycarbonylamino)-4-sulfamoylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

316.0729 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08018 168.3
[M+Na]+ 339.06212 171.7
[M-H]- 315.06562 169.2
[M+NH4]+ 334.10672 180.6
[M+K]+ 355.03606 169.7
[M+H-H2O]+ 299.07016 160.9
[M+HCOO]- 361.07110 183.6
[M+CH3COO]- 375.08675 202.2
[M+Na-2H]- 337.04757 169.6
[M]+ 316.07235 170.0
[M]- 316.07345 170.0
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