CID 2564567

2,4-dichlorobenzyl 2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C15H11Cl2NO4
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H11Cl2NO4/c1-9-12(3-2-4-14(9)18(20)21)15(19)22-8-10-5-6-11(16)7-13(10)17/h2-7H,8H2,1H3
InChIKey
OBVBJMPKDKWUFN-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl 2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.013776 173.1
[M+Na]+ 361.995718 181.6
[M-H]- 337.999224 179.3
[M+NH4]+ 357.040323 187.2
[M+K]+ 377.969658 172.6
[M+H-H2O]+ 322.003760 171.9
[M+HCOO]- 384.004701 188.0
[M+CH3COO]- 398.020351 202.4
[M+Na-2H]- 359.981166 176.1
[M]+ 339.00595142 177.9
[M]- 339.00704858 177.9
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.