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]+ 340.01378 173.1
[M+Na]+ 361.99572 181.6
[M-H]- 337.99922 179.3
[M+NH4]+ 357.04032 187.2
[M+K]+ 377.96966 172.6
[M+H-H2O]+ 322.00376 171.9
[M+HCOO]- 384.00470 188.0
[M+CH3COO]- 398.02035 202.4
[M+Na-2H]- 359.98117 176.1
[M]+ 339.00595 177.9
[M]- 339.00705 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.