CID 15352

1-aminopyrene

Structural Information

Molecular Formula
C16H11N
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N
InChI
InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2
InChIKey
YZVWKHVRBDQPMQ-UHFFFAOYSA-N
Compound name
pyren-1-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

107
References

3833
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.