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

4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.