CID 22754

Methyl 2-chloro-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

261
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

literature stripe

Patent stripe

patents stripe