CID 88401

2,4-dinitrobenzoyl chloride

Structural Information

Molecular Formula
C7H3ClN2O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C7H3ClN2O5/c8-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H
InChIKey
HETVWNJEAWTHHK-UHFFFAOYSA-N
Compound name
2,4-dinitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

323
Patents

229.97305 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.980326 144.6
[M+Na]+ 252.962268 151.8
[M-H]- 228.965774 148.2
[M+NH4]+ 248.006873 160.9
[M+K]+ 268.936208 141.7
[M+H-H2O]+ 212.970310 148.9
[M+HCOO]- 274.971251 166.0
[M+CH3COO]- 288.986901 177.0
[M+Na-2H]- 250.947716 152.1
[M]+ 229.97250142 143.9
[M]- 229.97359858 143.9
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