CID 2060226

2,4-dichlorobenzyl 3-nitrobenzoate

Structural Information

Molecular Formula
C14H9Cl2NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H9Cl2NO4/c15-11-5-4-10(13(16)7-11)8-21-14(18)9-2-1-3-12(6-9)17(19)20/h1-7H,8H2
InChIKey
PQDXTQOCKDRWCH-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.99088 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.99816 168.8
[M+Na]+ 347.98010 176.9
[M-H]- 323.98360 174.8
[M+NH4]+ 343.02470 183.2
[M+K]+ 363.95404 168.0
[M+H-H2O]+ 307.98814 167.6
[M+HCOO]- 369.98908 184.0
[M+CH3COO]- 384.00473 198.3
[M+Na-2H]- 345.96555 173.0
[M]+ 324.99033 172.9
[M]- 324.99143 172.9
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.