CID 197865

5,6-cyclopenteno-1,2-benzanthracene

Structural Information

Molecular Formula
C21H16
SMILES
C1CC2=C(C1)C3=CC4=C(C=C3C=C2)C5=CC=CC=C5C=C4
InChI
InChI=1S/C21H16/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/h1-2,4,6,8-13H,3,5,7H2
InChIKey
UWKBDVGBSYVECO-UHFFFAOYSA-N
Compound name
pentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

268.1252 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.132476 159.9
[M+Na]+ 291.114418 170.1
[M-H]- 267.117924 167.5
[M+NH4]+ 286.159023 182.1
[M+K]+ 307.088358 162.2
[M+H-H2O]+ 251.122460 152.2
[M+HCOO]- 313.123401 180.1
[M+CH3COO]- 327.139051 172.6
[M+Na-2H]- 289.099866 167.9
[M]+ 268.12465142 160.3
[M]- 268.12574858 160.3
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

No patent data available for this compound.