CID 8502

4-nitrobenzoyl chloride

Structural Information

Molecular Formula
C7H4ClNO3
SMILES
C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N
Compound name
4-nitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

41
References

12987
Patents

184.98798 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.99526 132.5
[M+Na]+ 207.97720 141.0
[M-H]- 183.98070 136.4
[M+NH4]+ 203.02180 152.2
[M+K]+ 223.95114 134.5
[M+H-H2O]+ 167.98524 132.8
[M+HCOO]- 229.98618 153.8
[M+CH3COO]- 244.00183 173.3
[M+Na-2H]- 205.96265 140.0
[M]+ 184.98743 133.2
[M]- 184.98853 133.2
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