CID 13262724

1,3-diaminopyrene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

259
Patents

232.10005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.107326 149.9
[M+Na]+ 255.089268 160.3
[M-H]- 231.092774 154.9
[M+NH4]+ 250.133873 170.9
[M+K]+ 271.063208 154.2
[M+H-H2O]+ 215.097310 142.8
[M+HCOO]- 277.098251 172.2
[M+CH3COO]- 291.113901 162.9
[M+Na-2H]- 253.074716 160.5
[M]+ 232.09950142 150.5
[M]- 232.10059858 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