CID 90481563

2,4-dichlorophenyl 2-methyl-3-nitrobenzoate

Structural Information

Molecular Formula
C14H9Cl2NO4
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H9Cl2NO4/c1-8-10(3-2-4-12(8)17(19)20)14(18)21-13-6-5-9(15)7-11(13)16/h2-7H,1H3
InChIKey
FFQYZAWDYAOLHS-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl) 2-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.99088 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.99816 168.2
[M+Na]+ 347.98010 177.2
[M-H]- 323.98360 174.6
[M+NH4]+ 343.02470 182.9
[M+K]+ 363.95404 168.3
[M+H-H2O]+ 307.98814 167.3
[M+HCOO]- 369.98908 183.4
[M+CH3COO]- 384.00473 199.5
[M+Na-2H]- 345.96555 171.8
[M]+ 324.99033 172.7
[M]- 324.99143 172.7
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.