CID 8383

1-chloro-2,4-dimethoxy-5-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe