CID 232848

1-pyrenecarboxaldehyde

Structural Information

Molecular Formula
C17H10O
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
InChI
InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
InChIKey
RCYFOPUXRMOLQM-UHFFFAOYSA-N
Compound name
pyrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

4935
Patents

230.07317 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.080446 148.4
[M+Na]+ 253.062388 159.2
[M-H]- 229.065894 154.1
[M+NH4]+ 248.106993 170.2
[M+K]+ 269.036328 153.4
[M+H-H2O]+ 213.070430 141.0
[M+HCOO]- 275.071371 170.0
[M+CH3COO]- 289.087021 162.1
[M+Na-2H]- 251.047836 160.1
[M]+ 230.07262142 152.6
[M]- 230.07371858 152.6
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