CID 3698916

3-perylenecarboxaldehyde

Structural Information

Molecular Formula
C21H12O
SMILES
C1=CC2=C3C(=C1)C4=C5C(=C(C=C4)C=O)C=CC=C5C3=CC=C2
InChI
InChI=1S/C21H12O/c22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19/h1-12H
InChIKey
IQZOCQOQNWTNOW-UHFFFAOYSA-N
Compound name
perylene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

81
Patents

280.0888 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09608 161.5
[M+Na]+ 303.07802 182.8
[M+NH4]+ 298.12262 174.1
[M+K]+ 319.05196 170.4
[M-H]- 279.08152 168.2
[M+Na-2H]- 301.06347 171.2
[M]+ 280.08825 167.2
[M]- 280.08935 167.2
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