CID 348338

6,12-dinitrochrysene

Structural Information

Molecular Formula
C18H10N2O4
SMILES
C1=CC=C2C(=C1)C(=CC3=C2C=C(C4=CC=CC=C43)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H10N2O4/c21-19(22)17-10-16-12-6-2-4-8-14(12)18(20(23)24)9-15(16)11-5-1-3-7-13(11)17/h1-10H
InChIKey
CNXNBAOTRNURPQ-UHFFFAOYSA-N
Compound name
6,12-dinitrochrysene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.06406 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07134 167.8
[M+Na]+ 341.05328 174.4
[M-H]- 317.05678 174.1
[M+NH4]+ 336.09788 182.2
[M+K]+ 357.02722 161.8
[M+H-H2O]+ 301.06132 167.6
[M+HCOO]- 363.06226 190.2
[M+CH3COO]- 377.07791 200.2
[M+Na-2H]- 339.03873 180.2
[M]+ 318.06351 167.0
[M]- 318.06461 167.0
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

No patent data available for this compound.