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]+ 319.071336 167.8
[M+Na]+ 341.053278 174.4
[M-H]- 317.056784 174.1
[M+NH4]+ 336.097883 182.2
[M+K]+ 357.027218 161.8
[M+H-H2O]+ 301.061320 167.6
[M+HCOO]- 363.062261 190.2
[M+CH3COO]- 377.077911 200.2
[M+Na-2H]- 339.038726 180.2
[M]+ 318.06351142 167.0
[M]- 318.06460858 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

literature stripe

Patent stripe

patents stripe