CID 96161

Methyl 4-chloro-3,5-dinitrobenzoate

Structural Information

Molecular Formula
C8H5ClN2O6
SMILES
COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5ClN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3
InChIKey
YJUFTUQWRBJBJN-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

123
Patents

259.9836 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.99088 151.5
[M+Na]+ 282.97282 159.0
[M-H]- 258.97632 155.4
[M+NH4]+ 278.01742 166.9
[M+K]+ 298.94676 149.3
[M+H-H2O]+ 242.98086 155.7
[M+HCOO]- 304.98180 172.8
[M+CH3COO]- 318.99745 182.4
[M+Na-2H]- 280.95827 158.3
[M]+ 259.98305 152.8
[M]- 259.98415 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe