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]+ 323.00655 169.8
[M+Na]+ 344.98849 175.5
[M-H]- 320.99199 176.2
[M+NH4]+ 340.03309 181.9
[M+K]+ 360.96243 164.5
[M+H-H2O]+ 304.99653 171.7
[M+HCOO]- 366.99747 190.4
[M+CH3COO]- 381.01312 193.1
[M+Na-2H]- 342.97394 176.4
[M]+ 321.99872 170.4
[M]- 321.99982 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.