CID 169501996

Acetylcarbocisteine

Structural Information

Molecular Formula
C7H11NO5S
SMILES
CC(=O)OC(=O)CSC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H11NO5S/c1-4(9)13-6(10)3-14-2-5(8)7(11)12/h5H,2-3,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKey
MZOWZLIDTQPGDM-YFKPBYRVSA-N
Compound name
(2R)-3-(2-acetyloxy-2-oxoethyl)sulfanyl-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0358 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04308 148.3
[M+Na]+ 244.02502 153.1
[M+NH4]+ 239.06962 152.5
[M+K]+ 259.99896 150.6
[M-H]- 220.02852 144.2
[M+Na-2H]- 242.01047 146.9
[M]+ 221.03525 147.5
[M]- 221.03635 147.5
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.