CID 12505

N-chloro-p-benzoquinoneimine

Structural Information

Molecular Formula
C6H4ClNO
SMILES
C1=CC(=O)C=CC1=NCl
InChI
InChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H
InChIKey
ITUYMTWJWYTELW-UHFFFAOYSA-N
Compound name
4-chloroiminocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1077
Patents

140.99814 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.005416 122.4
[M+Na]+ 163.987358 132.0
[M-H]- 139.990864 127.7
[M+NH4]+ 159.031963 145.4
[M+K]+ 179.961298 129.3
[M+H-H2O]+ 123.995400 117.9
[M+HCOO]- 185.996341 145.1
[M+CH3COO]- 200.011991 174.6
[M+Na-2H]- 161.972806 130.9
[M]+ 140.99759142 123.2
[M]- 140.99868858 123.2
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