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

425
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

literature stripe

Patent stripe

patents stripe