CID 117637

2-chloro-5-nitrobenzoyl chloride

Structural Information

Molecular Formula
C7H3Cl2NO3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(=O)Cl)Cl
InChI
InChI=1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H
InChIKey
OGLKKYALUKXVPQ-UHFFFAOYSA-N
Compound name
2-chloro-5-nitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

569
Patents

218.949 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.95628 138.7
[M+Na]+ 241.93822 148.0
[M-H]- 217.94172 141.9
[M+NH4]+ 236.98282 157.5
[M+K]+ 257.91216 140.3
[M+H-H2O]+ 201.94626 140.1
[M+HCOO]- 263.94720 154.7
[M+CH3COO]- 277.96285 179.3
[M+Na-2H]- 239.92367 144.6
[M]+ 218.94845 140.8
[M]- 218.94955 140.8
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