CID 119474

Nac-dpc

Structural Information

Molecular Formula
C11H13NO5S
SMILES
CC(=O)N[C@@H](CSC1=C(C=CC(=C1)O)O)C(=O)O
InChI
InChI=1S/C11H13NO5S/c1-6(13)12-8(11(16)17)5-18-10-4-7(14)2-3-9(10)15/h2-4,8,14-15H,5H2,1H3,(H,12,13)(H,16,17)/t8-/m0/s1
InChIKey
MGRMXYTUNZXUAF-QMMMGPOBSA-N
Compound name
(2R)-2-acetamido-3-(2,5-dihydroxyphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

271.05145 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05873 158.0
[M+Na]+ 294.04067 163.0
[M-H]- 270.04417 157.4
[M+NH4]+ 289.08527 172.0
[M+K]+ 310.01461 159.9
[M+H-H2O]+ 254.04871 151.8
[M+HCOO]- 316.04965 171.2
[M+CH3COO]- 330.06530 192.0
[M+Na-2H]- 292.02612 156.7
[M]+ 271.05090 158.9
[M]- 271.05200 158.9
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

No patent data available for this compound.