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

6
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 147.7
[M+Na]+ 204.97753 157.7
[M-H]- 180.98103 149.4
[M+NH4]+ 200.02213 164.1
[M+K]+ 220.95147 145.5
[M+H-H2O]+ 164.98557 145.5
[M+HCOO]- 226.98651 164.1
[M+CH3COO]- 241.00216 180.0
[M+Na-2H]- 202.96298 154.2
[M]+ 181.98776 139.9
[M]- 181.98886 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