CID 16987

1-chloro-2,4-dinitronaphthalene

Structural Information

Molecular Formula
C10H5ClN2O4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H5ClN2O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H
InChIKey
SKKUAUZTZZRYPW-UHFFFAOYSA-N
Compound name
1-chloro-2,4-dinitronaphthalene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2954
Patents

251.99379 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00107 151.2
[M+Na]+ 274.98301 158.8
[M-H]- 250.98651 155.6
[M+NH4]+ 270.02761 167.8
[M+K]+ 290.95695 147.4
[M+H-H2O]+ 234.99105 155.0
[M+HCOO]- 296.99199 171.9
[M+CH3COO]- 311.00764 183.2
[M+Na-2H]- 272.96846 160.7
[M]+ 251.99324 151.0
[M]- 251.99434 151.0
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