CID 13655

4-chloro-3-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3ClN2O2
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey
XBLPHYSLHRGMNW-UHFFFAOYSA-N
Compound name
4-chloro-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

973
Patents

181.98831 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.995586 139.3
[M+Na]+ 204.977528 150.6
[M-H]- 180.981034 142.8
[M+NH4]+ 200.022133 157.4
[M+K]+ 220.951468 143.1
[M+H-H2O]+ 164.985570 132.6
[M+HCOO]- 226.986511 157.5
[M+CH3COO]- 241.002161 187.0
[M+Na-2H]- 202.962976 146.0
[M]+ 181.98776142 134.9
[M]- 181.98885858 134.9
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