CID 127838

Beta-ethynylserine

Structural Information

Molecular Formula
C5H7NO3
SMILES
C#C[C@H]([C@@H](C(=O)O)N)O
InChI
InChI=1S/C5H7NO3/c1-2-3(7)4(6)5(8)9/h1,3-4,7H,6H2,(H,8,9)/t3-,4+/m1/s1
InChIKey
RBWXRFBKVDBXEG-DMTCNVIQSA-N
Compound name
(2S,3R)-2-amino-3-hydroxypent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

129.04259 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.04987 129.3
[M+Na]+ 152.03181 137.0
[M-H]- 128.03531 126.2
[M+NH4]+ 147.07641 146.8
[M+K]+ 168.00575 136.3
[M+H-H2O]+ 112.03985 118.9
[M+HCOO]- 174.04079 143.4
[M+CH3COO]- 188.05644 178.7
[M+Na-2H]- 150.01726 130.4
[M]+ 129.04204 120.5
[M]- 129.04314 120.5
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