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
7
Annotation Hits

7721
References

4822
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

literature stripe

Patent stripe

patents stripe