CID 71756920

Methyl 2,6-dichloro-3,5-dinitrobenzoate

Structural Information

Molecular Formula
C8H4Cl2N2O6
SMILES
COC(=O)C1=C(C(=CC(=C1Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C8H4Cl2N2O6/c1-18-8(13)5-6(9)3(11(14)15)2-4(7(5)10)12(16)17/h2H,1H3
InChIKey
ZMRONAVCUFWMIM-UHFFFAOYSA-N
Compound name
methyl 2,6-dichloro-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.94464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.95192 158.2
[M+Na]+ 316.93386 166.1
[M-H]- 292.93736 161.3
[M+NH4]+ 311.97846 172.7
[M+K]+ 332.90780 155.7
[M+H-H2O]+ 276.94190 163.7
[M+HCOO]- 338.94284 174.4
[M+CH3COO]- 352.95849 188.1
[M+Na-2H]- 314.91931 163.4
[M]+ 293.94409 160.9
[M]- 293.94519 160.9
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

patents stripe