CID 9118

Anthanthrene

Structural Information

Molecular Formula
C22H12
SMILES
C1=CC2=C3C(=C1)C=C4C=CC5=C6C4=C3C(=CC6=CC=C5)C=C2
InChI
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H
InChIKey
YFIJJNAKSZUOLT-UHFFFAOYSA-N
Compound name
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

2270
Patents

276.0939 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10118 161.4
[M+Na]+ 299.08312 171.8
[M-H]- 275.08662 167.3
[M+NH4]+ 294.12772 182.7
[M+K]+ 315.05706 164.1
[M+H-H2O]+ 259.09116 151.2
[M+HCOO]- 321.09210 179.3
[M+CH3COO]- 335.10775 173.4
[M+Na-2H]- 297.06857 175.0
[M]+ 276.09335 166.7
[M]- 276.09445 166.7
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