CID 171018

Methyl 5-chloro-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

239
Patents

214.99854 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 138.4
[M+Na]+ 237.98776 152.5
[M+NH4]+ 233.03236 146.3
[M+K]+ 253.96170 149.5
[M-H]- 213.99126 140.9
[M+Na-2H]- 235.97321 144.6
[M]+ 214.99799 141.2
[M]- 214.99909 141.2
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