CID 18781

3-methylchrysene

Structural Information

Molecular Formula
C19H14
SMILES
CC1=CC2=C(C=C1)C=CC3=C2C=CC4=CC=CC=C43
InChI
InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3
InChIKey
JLIHUJWAXSZIHS-UHFFFAOYSA-N
Compound name
3-methylchrysene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

56
Patents

242.10954 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11682 153.3
[M+Na]+ 265.09876 173.4
[M+NH4]+ 260.14336 166.1
[M+K]+ 281.07270 161.6
[M-H]- 241.10226 160.6
[M+Na-2H]- 263.08421 164.3
[M]+ 242.10899 158.9
[M]- 242.11009 158.9
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