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

literature stripe

Patent stripe

patents stripe