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

859
Patents

214.99854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 139.6
[M+Na]+ 237.987758 148.6
[M-H]- 213.991264 143.8
[M+NH4]+ 233.032363 158.5
[M+K]+ 253.961698 142.4
[M+H-H2O]+ 197.995800 139.8
[M+HCOO]- 259.996741 160.8
[M+CH3COO]- 274.012391 178.8
[M+Na-2H]- 235.973206 146.2
[M]+ 214.99799142 142.3
[M]- 214.99908858 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