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
1
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]+ 269.13248 159.9
[M+Na]+ 291.11442 170.1
[M-H]- 267.11792 167.5
[M+NH4]+ 286.15902 182.1
[M+K]+ 307.08836 162.2
[M+H-H2O]+ 251.12246 152.2
[M+HCOO]- 313.12340 180.1
[M+CH3COO]- 327.13905 172.6
[M+Na-2H]- 289.09987 167.9
[M]+ 268.12465 160.3
[M]- 268.12575 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.