CID 81362

4-chloro-2,5-dimethoxynitrobenzene

Structural Information

Molecular Formula
C8H8ClNO4
SMILES
COC1=CC(=C(C=C1[N+](=O)[O-])OC)Cl
InChI
InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
InChIKey
ORLPGMKKCAEWOW-UHFFFAOYSA-N
Compound name
1-chloro-2,5-dimethoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

98
Patents

217.01419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02147 140.6
[M+Na]+ 240.00341 150.3
[M-H]- 216.00691 145.0
[M+NH4]+ 235.04801 159.7
[M+K]+ 255.97735 144.3
[M+H-H2O]+ 200.01145 140.8
[M+HCOO]- 262.01239 162.5
[M+CH3COO]- 276.02804 181.0
[M+Na-2H]- 237.98886 147.7
[M]+ 217.01364 145.1
[M]- 217.01474 145.1
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