CID 24121

6-nitrochrysene

Structural Information

Molecular Formula
C18H11NO2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]
InChI
InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
InChIKey
UAWLTQJFZUYROA-UHFFFAOYSA-N
Compound name
6-nitrochrysene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

91
References

309
Patents

273.07898 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08626 157.2
[M+Na]+ 296.06820 166.0
[M-H]- 272.07170 163.9
[M+NH4]+ 291.11280 175.2
[M+K]+ 312.04214 156.4
[M+H-H2O]+ 256.07624 153.4
[M+HCOO]- 318.07718 180.0
[M+CH3COO]- 332.09283 196.6
[M+Na-2H]- 294.05365 169.3
[M]+ 273.07843 157.6
[M]- 273.07953 157.6
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.