CID 83343

Methyl 2-chloro-4-nitrobenzoate

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
InChIKey
PICNSXCJRMYANX-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

734
Patents

214.99854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 139.6
[M+Na]+ 237.98776 148.6
[M-H]- 213.99126 143.8
[M+NH4]+ 233.03236 158.5
[M+K]+ 253.96170 142.4
[M+H-H2O]+ 197.99580 139.8
[M+HCOO]- 259.99674 160.8
[M+CH3COO]- 274.01239 178.8
[M+Na-2H]- 235.97321 146.2
[M]+ 214.99799 142.3
[M]- 214.99909 142.3
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