CID 6434813

Crotonic acid, 3-hydroxy-, cyclohexylmethyl ester, dimethyl phosphate

Structural Information

Molecular Formula
C13H23O6P
SMILES
C/C(=C/C(=O)OCC1CCCCC1)/OP(=O)(OC)OC
InChI
InChI=1S/C13H23O6P/c1-11(19-20(15,16-2)17-3)9-13(14)18-10-12-7-5-4-6-8-12/h9,12H,4-8,10H2,1-3H3/b11-9-
InChIKey
PXANFSAGBVLZFJ-LUAWRHEFSA-N
Compound name
cyclohexylmethyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12323 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13051 170.4
[M+Na]+ 329.11245 172.9
[M-H]- 305.11595 171.1
[M+NH4]+ 324.15705 185.2
[M+K]+ 345.08639 173.6
[M+H-H2O]+ 289.12049 161.8
[M+HCOO]- 351.12143 192.8
[M+CH3COO]- 365.13708 201.8
[M+Na-2H]- 327.09790 169.2
[M]+ 306.12268 173.7
[M]- 306.12378 173.7
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.