CID 735797

Methyl 4-chloro-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

604
Patents

214.99854 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe