CID 16932

1-methylpyrene

Structural Information

Molecular Formula
C17H12
SMILES
CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
InChI
InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChIKey
KBSPJIWZDWBDGM-UHFFFAOYSA-N
Compound name
1-methylpyrene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

47
References

4111
Patents

216.0939 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.101176 146.0
[M+Na]+ 239.083118 156.6
[M-H]- 215.086624 151.7
[M+NH4]+ 234.127723 168.5
[M+K]+ 255.057058 150.8
[M+H-H2O]+ 199.091160 138.8
[M+HCOO]- 261.092101 167.2
[M+CH3COO]- 275.107751 159.8
[M+Na-2H]- 237.068566 157.7
[M]+ 216.09335142 149.5
[M]- 216.09444858 149.5
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

patents stripe