CID 36237

4-chlorobenzoic acid 2,4-dinitrophenyl ester

Structural Information

Molecular Formula
C13H7ClN2O6
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C13H7ClN2O6/c14-9-3-1-8(2-4-9)13(17)22-12-6-5-10(15(18)19)7-11(12)16(20)21/h1-7H
InChIKey
SJFABTRXLXVFME-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.99927 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.006546 169.8
[M+Na]+ 344.988488 175.5
[M-H]- 320.991994 176.2
[M+NH4]+ 340.033093 181.9
[M+K]+ 360.962428 164.5
[M+H-H2O]+ 304.996530 171.7
[M+HCOO]- 366.997471 190.4
[M+CH3COO]- 381.013121 193.1
[M+Na-2H]- 342.973936 176.4
[M]+ 321.99872142 170.4
[M]- 321.99981858 170.4
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

No patent data available for this compound.