CID 266

Butanoyl phosphate

Structural Information

Molecular Formula
C4H9O5P
SMILES
CCCC(=O)OP(=O)(O)O
InChI
InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKey
JSHMCUNOMIZJDJ-UHFFFAOYSA-N
Compound name
phosphono butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

858
Patents

168.01875 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02603 134.1
[M+Na]+ 191.00797 141.4
[M-H]- 167.01147 130.8
[M+NH4]+ 186.05257 153.7
[M+K]+ 206.98191 141.7
[M+H-H2O]+ 151.01601 128.0
[M+HCOO]- 213.01695 159.6
[M+CH3COO]- 227.03260 171.5
[M+Na-2H]- 188.99342 137.3
[M]+ 168.01820 137.0
[M]- 168.01930 137.0
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