CID 98700

33985-71-6

Structural Information

Molecular Formula
C13H15NO
SMILES
C1CC2=CC(=CC3=C2N(C1)CCC3)C=O
InChI
InChI=1S/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2
InChIKey
XIIVBURSIWWDEO-UHFFFAOYSA-N
Compound name
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

780
Patents

201.11537 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12265 143.5
[M+Na]+ 224.10459 149.9
[M-H]- 200.10809 145.9
[M+NH4]+ 219.14919 163.5
[M+K]+ 240.07853 146.1
[M+H-H2O]+ 184.11263 136.1
[M+HCOO]- 246.11357 159.8
[M+CH3COO]- 260.12922 155.2
[M+Na-2H]- 222.09004 150.8
[M]+ 201.11482 140.3
[M]- 201.11592 140.3
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