CID 59524072

1036404-84-8

Structural Information

Molecular Formula
C40H26
SMILES
CC1=CC(=C(C=C1C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6
InChI
InChI=1S/C40H26/c1-23-21-36(32-18-14-30-12-10-26-6-4-8-28-16-20-34(32)40(30)38(26)28)24(2)22-35(23)31-17-13-29-11-9-25-5-3-7-27-15-19-33(31)39(29)37(25)27/h3-22H,1-2H3
InChIKey
LVTJYYZZSDQQPE-UHFFFAOYSA-N
Compound name
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

506.20346 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.21074 231.7
[M+Na]+ 529.19268 240.1
[M-H]- 505.19618 242.4
[M+NH4]+ 524.23728 242.2
[M+K]+ 545.16662 229.7
[M+H-H2O]+ 489.20072 213.4
[M+HCOO]- 551.20166 243.9
[M+CH3COO]- 565.21731 237.7
[M+Na-2H]- 527.17813 237.2
[M]+ 506.20291 236.0
[M]- 506.20401 236.0
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