CID 9135

Benzo[c]chrysene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C5=CC=CC=C5C=C4
InChI
InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H
InChIKey
YZWGEMSQAMDWEM-UHFFFAOYSA-N
Compound name
pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

314
Patents

278.10956 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11684 161.7
[M+Na]+ 301.09878 173.3
[M-H]- 277.10228 169.5
[M+NH4]+ 296.14338 181.5
[M+K]+ 317.07272 165.0
[M+H-H2O]+ 261.10682 152.5
[M+HCOO]- 323.10776 183.1
[M+CH3COO]- 337.12341 174.5
[M+Na-2H]- 299.08423 174.3
[M]+ 278.10901 164.1
[M]- 278.11011 164.1
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