CID 9163

Benzo(b)chrysene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC5=CC=CC=C5C=C43
InChI
InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H
InChIKey
YYGRIGYJXSQDQB-UHFFFAOYSA-N
Compound name
pentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2152
Patents

278.10956 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11684 163.2
[M+Na]+ 301.09878 185.4
[M+NH4]+ 296.14338 176.6
[M+K]+ 317.07272 172.0
[M-H]- 277.10228 171.7
[M+Na-2H]- 299.08423 175.2
[M]+ 278.10901 169.6
[M]- 278.11011 169.6
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