CID 11285

7-hydroxymethyl-12-methylbenz[a]anthracene

Structural Information

Molecular Formula
C20H16O
SMILES
CC1=C2C(=C(C3=CC=CC=C13)CO)C=CC4=CC=CC=C42
InChI
InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3
InChIKey
JCBBZYDVQJQMMB-UHFFFAOYSA-N
Compound name
(12-methylbenzo[a]anthracen-7-yl)methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

30
References

0
Patents

272.12012 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12740 161.4
[M+Na]+ 295.10934 172.2
[M-H]- 271.11284 167.1
[M+NH4]+ 290.15394 180.5
[M+K]+ 311.08328 165.1
[M+H-H2O]+ 255.11738 153.7
[M+HCOO]- 317.11832 181.4
[M+CH3COO]- 331.13397 173.9
[M+Na-2H]- 293.09479 170.5
[M]+ 272.11957 163.5
[M]- 272.12067 163.5
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