CID 96389

Indole-2-carboxaldehyde

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC=C2C(=C1)C=C(N2)C=O
InChI
InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H
InChIKey
SBNOTUDDIXOFSN-UHFFFAOYSA-N
Compound name
1H-indole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4338
Patents

145.05276 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 125.5
[M+Na]+ 168.04198 136.3
[M-H]- 144.04548 128.3
[M+NH4]+ 163.08658 148.2
[M+K]+ 184.01592 132.5
[M+H-H2O]+ 128.05002 120.0
[M+HCOO]- 190.05096 150.0
[M+CH3COO]- 204.06661 140.4
[M+Na-2H]- 166.02743 134.3
[M]+ 145.05221 126.3
[M]- 145.05331 126.3
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