CID 38412

Methyl 3,6-dichloro-2-nitrobenzoate

Structural Information

Molecular Formula
C8H5Cl2NO4
SMILES
COC(=O)C1=C(C=CC(=C1[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)6-4(9)2-3-5(10)7(6)11(13)14/h2-3H,1H3
InChIKey
QAWANAKJSLISKW-UHFFFAOYSA-N
Compound name
methyl 3,6-dichloro-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

248.95956 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.96684 145.5
[M+Na]+ 271.94878 155.2
[M-H]- 247.95228 149.0
[M+NH4]+ 266.99338 163.5
[M+K]+ 287.92272 147.9
[M+H-H2O]+ 231.95682 146.8
[M+HCOO]- 293.95776 161.5
[M+CH3COO]- 307.97341 184.8
[M+Na-2H]- 269.93423 150.5
[M]+ 248.95901 149.6
[M]- 248.96011 149.6
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.