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
2
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 147.3
[M+Na]+ 244.02502 152.0
[M-H]- 220.02852 145.4
[M+NH4]+ 239.06962 164.2
[M+K]+ 259.99896 151.5
[M+H-H2O]+ 204.03306 141.5
[M+HCOO]- 266.03400 161.6
[M+CH3COO]- 280.04965 185.4
[M+Na-2H]- 242.01047 144.9
[M]+ 221.03525 149.5
[M]- 221.03635 149.5
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.