CID 120193

1h-benzo(a)cyclopent(h)anthracene

Structural Information

Molecular Formula
C21H14
SMILES
C1C=CC2=C1C3=CC4=C(C=C3C=C2)C5=CC=CC=C5C=C4
InChI
InChI=1S/C21H14/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-6,8-13H,7H2
InChIKey
CIRVIIOSCIBXLZ-UHFFFAOYSA-N
Compound name
pentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14,16,18,20-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

266.10956 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.116836 159.3
[M+Na]+ 289.098778 170.5
[M-H]- 265.102284 167.2
[M+NH4]+ 284.143383 181.6
[M+K]+ 305.072718 162.5
[M+H-H2O]+ 249.106820 151.7
[M+HCOO]- 311.107761 180.8
[M+CH3COO]- 325.123411 172.5
[M+Na-2H]- 287.084226 168.3
[M]+ 266.10901142 161.1
[M]- 266.11010858 161.1
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

patents stripe