CID 11782392

Dtxsid701036104

Structural Information

Molecular Formula
C14H14ClNO6
SMILES
CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3
InChIKey
WPERCSAKEFXBRC-UHFFFAOYSA-N
Compound name
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

327.05096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05824 169.3
[M+Na]+ 350.04018 176.1
[M-H]- 326.04368 173.1
[M+NH4]+ 345.08478 183.4
[M+K]+ 366.01412 169.6
[M+H-H2O]+ 310.04822 168.9
[M+HCOO]- 372.04916 186.9
[M+CH3COO]- 386.06481 199.3
[M+Na-2H]- 348.02563 173.6
[M]+ 327.05041 174.4
[M]- 327.05151 174.4
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

patents stripe