CID 9131

Indeno[1,2,3-cd]pyrene

Structural Information

Molecular Formula
C22H12
SMILES
C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3
InChI
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
InChIKey
SXQBHARYMNFBPS-UHFFFAOYSA-N
Compound name
hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

162
References

1974
Patents

276.0939 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10118 160.8
[M+Na]+ 299.08312 171.8
[M-H]- 275.08662 167.8
[M+NH4]+ 294.12772 184.1
[M+K]+ 315.05706 163.7
[M+H-H2O]+ 259.09116 152.3
[M+HCOO]- 321.09210 180.0
[M+CH3COO]- 335.10775 173.6
[M+Na-2H]- 297.06857 171.0
[M]+ 276.09335 165.7
[M]- 276.09445 165.7
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