CID 6434815

Shell sd-7319

Structural Information

Molecular Formula
C15H21O6P
SMILES
CC1=C(C=C(C=C1)COC(=O)/C=C(/C)\OP(=O)(OC)OC)C
InChI
InChI=1S/C15H21O6P/c1-11-6-7-14(8-12(11)2)10-20-15(16)9-13(3)21-22(17,18-4)19-5/h6-9H,10H2,1-5H3/b13-9-
InChIKey
YCCYQQBSXDNVCV-LCYFTJDESA-N
Compound name
(3,4-dimethylphenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.10757 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11485 174.3
[M+Na]+ 351.09679 180.8
[M-H]- 327.10029 176.7
[M+NH4]+ 346.14139 189.1
[M+K]+ 367.07073 180.6
[M+H-H2O]+ 311.10483 165.5
[M+HCOO]- 373.10577 200.4
[M+CH3COO]- 387.12142 209.1
[M+Na-2H]- 349.08224 173.5
[M]+ 328.10702 183.3
[M]- 328.10812 183.3
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.