CID 3311060

1-pyrenebutylamine

Structural Information

Molecular Formula
C20H19N
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCN
InChI
InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
InChIKey
BKRIEFUMDWSFKX-UHFFFAOYSA-N
Compound name
4-pyren-1-ylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

89
Patents

273.15176 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15904 164.5
[M+Na]+ 296.14098 172.9
[M-H]- 272.14448 168.8
[M+NH4]+ 291.18558 183.9
[M+K]+ 312.11492 166.0
[M+H-H2O]+ 256.14902 156.4
[M+HCOO]- 318.14996 184.9
[M+CH3COO]- 332.16561 176.0
[M+Na-2H]- 294.12643 173.9
[M]+ 273.15121 167.3
[M]- 273.15231 167.3
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