CID 12681406

4-azido-1-chloro-2-nitrobenzene

Structural Information

Molecular Formula
C6H3ClN4O2
SMILES
C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN4O2/c7-5-2-1-4(9-10-8)3-6(5)11(12)13/h1-3H
InChIKey
XARLZJCMADJFQO-UHFFFAOYSA-N
Compound name
4-azido-1-chloro-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.99445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.001726 140.4
[M+Na]+ 220.983668 147.9
[M-H]- 196.987174 146.3
[M+NH4]+ 216.028273 158.9
[M+K]+ 236.957608 137.2
[M+H-H2O]+ 180.991710 143.7
[M+HCOO]- 242.992651 167.8
[M+CH3COO]- 257.008301 181.1
[M+Na-2H]- 218.969116 151.2
[M]+ 197.99390142 138.5
[M]- 197.99499858 138.5
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