CID 1005

Phosphoenolpyruvic acid

Structural Information

Molecular Formula
C3H5O6P
SMILES
C=C(C(=O)O)OP(=O)(O)O
InChI
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKey
DTBNBXWJWCWCIK-UHFFFAOYSA-N
Compound name
2-phosphonooxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3126
References

38904
Patents

167.98238 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.98966 130.3
[M+Na]+ 190.97160 137.5
[M-H]- 166.97510 125.8
[M+NH4]+ 186.01620 148.9
[M+K]+ 206.94554 137.5
[M+H-H2O]+ 150.97964 124.5
[M+HCOO]- 212.98058 154.1
[M+CH3COO]- 226.99623 168.9
[M+Na-2H]- 188.95705 132.6
[M]+ 167.98183 131.1
[M]- 167.98293 131.1
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