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]+ 273.127396 161.4
[M+Na]+ 295.109338 172.2
[M-H]- 271.112844 167.1
[M+NH4]+ 290.153943 180.5
[M+K]+ 311.083278 165.1
[M+H-H2O]+ 255.117380 153.7
[M+HCOO]- 317.118321 181.4
[M+CH3COO]- 331.133971 173.9
[M+Na-2H]- 293.094786 170.5
[M]+ 272.11957142 163.5
[M]- 272.12066858 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.