CID 27441

2,7-dimethylpyrene

Structural Information

Molecular Formula
C18H14
SMILES
CC1=CC2=C3C(=C1)C=CC4=CC(=CC(=C43)C=C2)C
InChI
InChI=1S/C18H14/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16/h3-10H,1-2H3
InChIKey
GSKHIRFMTJUBSM-UHFFFAOYSA-N
Compound name
2,7-dimethylpyrene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

220
Patents

230.10954 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11682 151.2
[M+Na]+ 253.09876 162.2
[M-H]- 229.10226 157.1
[M+NH4]+ 248.14336 173.4
[M+K]+ 269.07270 156.2
[M+H-H2O]+ 213.10680 143.9
[M+HCOO]- 275.10774 172.0
[M+CH3COO]- 289.12339 164.8
[M+Na-2H]- 251.08421 161.5
[M]+ 230.10899 155.3
[M]- 230.11009 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