CID 2757735

2-chloro-1-isocyano-4-nitrobenzene

Structural Information

Molecular Formula
C7H3ClN2O2
SMILES
[C-]#[N+]C1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClN2O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4H
InChIKey
VDXUYONBOVKOHG-UHFFFAOYSA-N
Compound name
2-chloro-1-isocyano-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

181.98831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.995586 147.7
[M+Na]+ 204.977528 157.7
[M-H]- 180.981034 149.4
[M+NH4]+ 200.022133 164.1
[M+K]+ 220.951468 145.5
[M+H-H2O]+ 164.985570 145.5
[M+HCOO]- 226.986511 164.1
[M+CH3COO]- 241.002161 180.0
[M+Na-2H]- 202.962976 154.2
[M]+ 181.98776142 139.9
[M]- 181.98885858 139.9
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

patents stripe