CID 4381436

2,3-dichloro-5-nitro-1,4-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C10H3Cl2NO4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C(=C(C2=O)Cl)Cl
InChI
InChI=1S/C10H3Cl2NO4/c11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13(16)17/h1-3H
InChIKey
AWCITCQRUBWCJA-UHFFFAOYSA-N
Compound name
2,3-dichloro-5-nitronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

113
Patents

270.9439 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95118 150.2
[M+Na]+ 293.93312 161.4
[M-H]- 269.93662 154.8
[M+NH4]+ 288.97772 168.5
[M+K]+ 309.90706 152.6
[M+H-H2O]+ 253.94116 151.4
[M+HCOO]- 315.94210 164.9
[M+CH3COO]- 329.95775 190.0
[M+Na-2H]- 291.91857 156.4
[M]+ 270.94335 153.5
[M]- 270.94445 153.5
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