CID 169139

1,8-diaminopyrene

Structural Information

Molecular Formula
C16H12N2
SMILES
C1=CC2=C3C(=C(C=C2)N)C=CC4=C(C=CC1=C43)N
InChI
InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2
InChIKey
BLYOXQBERINFDU-UHFFFAOYSA-N
Compound name
pyrene-1,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

434
Patents

232.10005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10733 149.9
[M+Na]+ 255.08927 160.3
[M-H]- 231.09277 154.9
[M+NH4]+ 250.13387 170.9
[M+K]+ 271.06321 154.2
[M+H-H2O]+ 215.09731 142.8
[M+HCOO]- 277.09825 172.2
[M+CH3COO]- 291.11390 162.9
[M+Na-2H]- 253.07472 160.5
[M]+ 232.09950 150.5
[M]- 232.10060 150.5
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