CID 6453578

Paracetamol cysteine

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

34
References

48
Patents

254.07251 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.079786 156.8
[M+Na]+ 277.061728 161.9
[M-H]- 253.065234 159.7
[M+NH4]+ 272.106333 173.1
[M+K]+ 293.035668 159.8
[M+H-H2O]+ 237.069770 149.6
[M+HCOO]- 299.070711 174.5
[M+CH3COO]- 313.086361 197.3
[M+Na-2H]- 275.047176 156.5
[M]+ 254.07196142 158.1
[M]- 254.07305858 158.1
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