CID 6434809

Crotonic acid, 3-hydroxy-, benzyl ester, methyl phenyl phosphate

Structural Information

Molecular Formula
C18H19O6P
SMILES
C/C(=C/C(=O)OCC1=CC=CC=C1)/OP(=O)(OC)OC2=CC=CC=C2
InChI
InChI=1S/C18H19O6P/c1-15(13-18(19)22-14-16-9-5-3-6-10-16)23-25(20,21-2)24-17-11-7-4-8-12-17/h3-13H,14H2,1-2H3/b15-13-
InChIKey
YIFJNSDHCQUDRS-SQFISAMPSA-N
Compound name
benzyl (Z)-3-[methoxy(phenoxy)phosphoryl]oxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09192 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09920 184.0
[M+Na]+ 385.08114 188.2
[M-H]- 361.08464 188.7
[M+NH4]+ 380.12574 195.9
[M+K]+ 401.05508 186.9
[M+H-H2O]+ 345.08918 173.0
[M+HCOO]- 407.09012 210.2
[M+CH3COO]- 421.10577 211.4
[M+Na-2H]- 383.06659 184.9
[M]+ 362.09137 189.9
[M]- 362.09247 189.9
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.