CID 83997

Acetaminophen cysteine

Structural Information

Molecular Formula
C11H14N2O3S
SMILES
CC(=O)NC1=CC=C(C=C1)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
ZOZXXYPCOKGXOE-JTQLQIEISA-N
Compound name
(2R)-3-(4-acetamidophenyl)sulfanyl-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

47
Patents

254.07251 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07979 156.5
[M+Na]+ 277.06173 161.1
[M-H]- 253.06523 157.9
[M+NH4]+ 272.10633 172.0
[M+K]+ 293.03567 158.1
[M+H-H2O]+ 237.06977 149.6
[M+HCOO]- 299.07071 172.6
[M+CH3COO]- 313.08636 195.6
[M+Na-2H]- 275.04718 155.8
[M]+ 254.07196 156.0
[M]- 254.07306 156.0
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