CID 135458

1-hydroxybenz[a]anthracene

Structural Information

Molecular Formula
C18H12O
SMILES
C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C(=CC=C4)O
InChI
InChI=1S/C18H12O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-11,19H
InChIKey
PBPCCBLJHAAYFD-UHFFFAOYSA-N
Compound name
benzo[a]anthracen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

244.08882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09610 151.3
[M+Na]+ 267.07804 162.2
[M-H]- 243.08154 157.2
[M+NH4]+ 262.12264 171.4
[M+K]+ 283.05198 155.5
[M+H-H2O]+ 227.08608 144.0
[M+HCOO]- 289.08702 172.2
[M+CH3COO]- 303.10267 164.5
[M+Na-2H]- 265.06349 162.4
[M]+ 244.08827 152.5
[M]- 244.08937 152.5
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