CID 67458

4h-cyclopenta(def)chrysene

Structural Information

Molecular Formula
C19H12
SMILES
C1C2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C41
InChI
InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2
InChIKey
GTDQLJVKXFXBMM-UHFFFAOYSA-N
Compound name
pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

240.0939 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10118 151.4
[M+Na]+ 263.08312 162.3
[M-H]- 239.08662 158.1
[M+NH4]+ 258.12772 175.4
[M+K]+ 279.05706 155.2
[M+H-H2O]+ 223.09116 144.2
[M+HCOO]- 285.09210 172.4
[M+CH3COO]- 299.10775 165.0
[M+Na-2H]- 261.06857 161.5
[M]+ 240.09335 154.9
[M]- 240.09445 154.9
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