CID 119443

4-aminopyrene

Structural Information

Molecular Formula
C16H11N
SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)N
InChI
InChI=1S/C16H11N/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,17H2
InChIKey
AYBSKADMMKVOIV-UHFFFAOYSA-N
Compound name
pyren-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

217.08914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09642 145.4
[M+Na]+ 240.07836 155.7
[M-H]- 216.08186 150.6
[M+NH4]+ 235.12296 167.2
[M+K]+ 256.05230 149.7
[M+H-H2O]+ 200.08640 138.2
[M+HCOO]- 262.08734 167.4
[M+CH3COO]- 276.10299 158.8
[M+Na-2H]- 238.06381 157.2
[M]+ 217.08859 147.1
[M]- 217.08969 147.1
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