CID 1674

3-methylcholanthrene

Structural Information

Molecular Formula
C21H16
SMILES
CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1
InChI
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKey
PPQNQXQZIWHJRB-UHFFFAOYSA-N
Compound name
3-methyl-1,2-dihydrobenzo[j]aceanthrylene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

7721
References

4728
Patents

268.1252 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13248 161.1
[M+Na]+ 291.11442 172.0
[M-H]- 267.11792 168.3
[M+NH4]+ 286.15902 183.9
[M+K]+ 307.08836 164.3
[M+H-H2O]+ 251.12246 153.6
[M+HCOO]- 313.12340 181.2
[M+CH3COO]- 327.13905 174.1
[M+Na-2H]- 289.09987 168.7
[M]+ 268.12465 163.7
[M]- 268.12575 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.