CID 182422

1,3-dimethylpyrene

Structural Information

Molecular Formula
C18H14
SMILES
CC1=CC(=C2C=CC3=CC=CC4=C3C2=C1C=C4)C
InChI
InChI=1S/C18H14/c1-11-10-12(2)16-9-7-14-5-3-4-13-6-8-15(11)18(16)17(13)14/h3-10H,1-2H3
InChIKey
UWCWYAZCQUDPOX-UHFFFAOYSA-N
Compound name
1,3-dimethylpyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

230.10954 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.116816 151.2
[M+Na]+ 253.098758 162.2
[M-H]- 229.102264 157.1
[M+NH4]+ 248.143363 173.4
[M+K]+ 269.072698 156.2
[M+H-H2O]+ 213.106800 143.9
[M+HCOO]- 275.107741 172.0
[M+CH3COO]- 289.123391 164.8
[M+Na-2H]- 251.084206 161.5
[M]+ 230.10899142 155.3
[M]- 230.11008858 155.3
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