CID 705712

N-[(4-methoxyphenyl)sulfonyl]-d-alanine

Structural Information

Molecular Formula
C10H13NO5S
SMILES
C[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKey
XTCIPBHRVYICGT-SSDOTTSWSA-N
Compound name
(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

259.05145 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05873 153.4
[M+Na]+ 282.04067 159.8
[M-H]- 258.04417 155.8
[M+NH4]+ 277.08527 169.2
[M+K]+ 298.01461 157.9
[M+H-H2O]+ 242.04871 147.2
[M+HCOO]- 304.04965 169.7
[M+CH3COO]- 318.06530 191.7
[M+Na-2H]- 280.02612 156.2
[M]+ 259.05090 156.8
[M]- 259.05200 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe