CID 99478

O-acetyl-l-serine

Structural Information

Molecular Formula
C5H9NO4
SMILES
CC(=O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
VZXPDPZARILFQX-BYPYZUCNSA-N
Compound name
(2S)-3-acetyloxy-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

231
References

2019
Patents

147.05316 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 129.2
[M+Na]+ 170.04238 135.3
[M-H]- 146.04588 127.8
[M+NH4]+ 165.08698 148.9
[M+K]+ 186.01632 136.2
[M+H-H2O]+ 130.05042 124.3
[M+HCOO]- 192.05136 150.5
[M+CH3COO]- 206.06701 174.0
[M+Na-2H]- 168.02783 131.5
[M]+ 147.05261 128.6
[M]- 147.05371 128.6
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