CID 14973028

3-chloro-4-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

181.98831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.99559 139.3
[M+Na]+ 204.97753 150.6
[M-H]- 180.98103 142.8
[M+NH4]+ 200.02213 157.4
[M+K]+ 220.95147 143.1
[M+H-H2O]+ 164.98557 132.6
[M+HCOO]- 226.98651 157.5
[M+CH3COO]- 241.00216 187.0
[M+Na-2H]- 202.96298 146.0
[M]+ 181.98776 134.9
[M]- 181.98886 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