CID 11284

12-hydroxymethyl-7-methylbenz(a)anthracene

Structural Information

Molecular Formula
C20H16O
SMILES
CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)CO
InChI
InChI=1S/C20H16O/c1-13-15-7-4-5-9-18(15)19(12-21)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11,21H,12H2,1H3
InChIKey
JNJPGADWNSQMQP-UHFFFAOYSA-N
Compound name
(7-methylbenzo[a]anthracen-12-yl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
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

No patent data available for this compound.