CID 266

Butanoyl dihydrogen 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

860
Patents

168.01875 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.026026 134.1
[M+Na]+ 191.007968 141.4
[M-H]- 167.011474 130.8
[M+NH4]+ 186.052573 153.7
[M+K]+ 206.981908 141.7
[M+H-H2O]+ 151.016010 128.0
[M+HCOO]- 213.016951 159.6
[M+CH3COO]- 227.032601 171.5
[M+Na-2H]- 188.993416 137.3
[M]+ 168.01820142 137.0
[M]- 168.01929858 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