CID 62773

Heptenophos

Structural Information

Molecular Formula
C9H12ClO4P
SMILES
COP(=O)(OC)OC1=C(C2C1CC=C2)Cl
InChI
InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3
InChIKey
GBAWQJNHVWMTLU-UHFFFAOYSA-N
Compound name
(7-chloro-6-bicyclo[3.2.0]hepta-2,6-dienyl) dimethyl phosphate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

18
References

23058
Patents

250.01617 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02345 144.1
[M+Na]+ 273.00539 153.0
[M-H]- 249.00889 148.2
[M+NH4]+ 268.04999 159.7
[M+K]+ 288.97933 153.7
[M+H-H2O]+ 233.01343 133.9
[M+HCOO]- 295.01437 167.4
[M+CH3COO]- 309.03002 194.8
[M+Na-2H]- 270.99084 147.7
[M]+ 250.01562 161.5
[M]- 250.01672 161.5
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.