CID 160539

1,2-dihydroaceanthrylene

Structural Information

Molecular Formula
C16H12
SMILES
C1CC2=C3C1=CC=CC3=CC4=CC=CC=C24
InChI
InChI=1S/C16H12/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-7,10H,8-9H2
InChIKey
XTAHYROJKCXMOF-UHFFFAOYSA-N
Compound name
1,2-dihydroaceanthrylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1862
Patents

204.0939 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.101176 142.0
[M+Na]+ 227.083118 152.4
[M-H]- 203.086624 148.3
[M+NH4]+ 222.127723 166.5
[M+K]+ 243.057058 146.5
[M+H-H2O]+ 187.091160 135.8
[M+HCOO]- 249.092101 164.6
[M+CH3COO]- 263.107751 156.3
[M+Na-2H]- 225.068566 151.6
[M]+ 204.09335142 143.9
[M]- 204.09444858 143.9
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