CID 3517205

2,4-dichlorobenzyl 2-chloro-4-nitrobenzoate

Structural Information

Molecular Formula
C14H8Cl3NO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)OCC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H8Cl3NO4/c15-9-2-1-8(12(16)5-9)7-22-14(19)11-4-3-10(18(20)21)6-13(11)17/h1-6H,7H2
InChIKey
SOGKJSPCNXABAM-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl 2-chloro-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.9519 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.95918 174.9
[M+Na]+ 381.94112 183.3
[M-H]- 357.94462 179.6
[M+NH4]+ 376.98572 188.1
[M+K]+ 397.91506 174.2
[M+H-H2O]+ 341.94916 174.5
[M+HCOO]- 403.95010 184.5
[M+CH3COO]- 417.96575 204.4
[M+Na-2H]- 379.92657 177.1
[M]+ 358.95135 179.6
[M]- 358.95245 179.6
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.