CID 83363

7,8,12-trimethylbenz(a)anthracene

Structural Information

Molecular Formula
C21H18
SMILES
CC1=C2C(=C3C=CC4=CC=CC=C4C3=C(C2=CC=C1)C)C
InChI
InChI=1S/C21H18/c1-13-7-6-10-17-15(3)21-18(14(2)20(13)17)12-11-16-8-4-5-9-19(16)21/h4-12H,1-3H3
InChIKey
NQIIOABBGPROQW-UHFFFAOYSA-N
Compound name
7,8,12-trimethylbenzo[a]anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

270.14084 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14812 162.7
[M+Na]+ 293.13006 174.5
[M-H]- 269.13356 170.0
[M+NH4]+ 288.17466 183.0
[M+K]+ 309.10400 167.4
[M+H-H2O]+ 253.13810 154.8
[M+HCOO]- 315.13904 183.7
[M+CH3COO]- 329.15469 175.9
[M+Na-2H]- 291.11551 170.8
[M]+ 270.14029 165.9
[M]- 270.14139 165.9
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