CID 162345451

Ns00133153

Structural Information

Molecular Formula
C6H6ClNO
SMILES
C1=CC(=O)C=CC1NCl
InChI
InChI=1S/C6H6ClNO/c7-8-5-1-3-6(9)4-2-5/h1-5,8H
InChIKey
QNFJMITWLQTNID-UHFFFAOYSA-N
Compound name
4-(chloroamino)cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.0138 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.021076 124.0
[M+Na]+ 166.003018 132.8
[M-H]- 142.006524 127.8
[M+NH4]+ 161.047623 146.1
[M+K]+ 181.976958 129.7
[M+H-H2O]+ 126.011060 119.7
[M+HCOO]- 188.012001 145.0
[M+CH3COO]- 202.027651 173.5
[M+Na-2H]- 163.988466 131.9
[M]+ 143.01325142 123.7
[M]- 143.01434858 123.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.