CID 618826

3,4-dihydrobenz[a]anthracen-1(2h)-one

Structural Information

Molecular Formula
C18H14O
SMILES
C1CC2=C(C(=O)C1)C3=CC4=CC=CC=C4C=C3C=C2
InChI
InChI=1S/C18H14O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-2,4-5,8-11H,3,6-7H2
InChIKey
LVBDYVLCOBUBNZ-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-benzo[a]anthracen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.10446 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11174 151.9
[M+Na]+ 269.09368 161.4
[M-H]- 245.09718 158.3
[M+NH4]+ 264.13828 172.3
[M+K]+ 285.06762 155.2
[M+H-H2O]+ 229.10172 144.2
[M+HCOO]- 291.10266 171.6
[M+CH3COO]- 305.11831 164.7
[M+Na-2H]- 267.07913 161.3
[M]+ 246.10391 151.2
[M]- 246.10501 151.2
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