CID 8489

1-chloro-3-nitrobenzene

Structural Information

Molecular Formula
C6H4ClNO2
SMILES
C1=CC(=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey
KMAQZIILEGKYQZ-UHFFFAOYSA-N
Compound name
1-chloro-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

57
References

3970
Patents

156.99306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.00034 126.3
[M+Na]+ 179.98228 135.3
[M-H]- 155.98578 130.2
[M+NH4]+ 175.02688 147.3
[M+K]+ 195.95622 128.7
[M+H-H2O]+ 139.99032 126.8
[M+HCOO]- 201.99126 148.4
[M+CH3COO]- 216.00691 168.7
[M+Na-2H]- 177.96773 135.4
[M]+ 156.99251 126.5
[M]- 156.99361 126.5
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