CID 5371578

Crotoxyphos

Structural Information

Molecular Formula
C14H19O6P
SMILES
CC(C1=CC=CC=C1)OC(=O)/C=C(\C)/OP(=O)(OC)OC
InChI
InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
InChIKey
XXXSILNSXNPGKG-ZHACJKMWSA-N
Compound name
1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

15
References

7875
Patents

314.09192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09920 171.3
[M+Na]+ 337.08114 176.2
[M-H]- 313.08464 173.3
[M+NH4]+ 332.12574 186.0
[M+K]+ 353.05508 176.6
[M+H-H2O]+ 297.08918 162.4
[M+HCOO]- 359.09012 196.8
[M+CH3COO]- 373.10577 204.4
[M+Na-2H]- 335.06659 171.0
[M]+ 314.09137 178.5
[M]- 314.09247 178.5
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