CID 2794252

1-pyrenemethylamine hydrochloride

Structural Information

Molecular Formula
C17H13N
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CN
InChI
InChI=1S/C17H13N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10,18H2
InChIKey
TZNXEWGKCWPLQI-UHFFFAOYSA-N
Compound name
pyren-1-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

667
Patents

231.1048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.11208 150.2
[M+Na]+ 254.09402 160.0
[M-H]- 230.09752 155.2
[M+NH4]+ 249.13862 171.5
[M+K]+ 270.06796 153.8
[M+H-H2O]+ 214.10206 142.8
[M+HCOO]- 276.10300 171.8
[M+CH3COO]- 290.11865 163.2
[M+Na-2H]- 252.07947 161.4
[M]+ 231.10425 152.2
[M]- 231.10535 152.2
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