CID 9899133

405873-05-4

Structural Information

Molecular Formula
C13H15NO
SMILES
C[C@H](CC=O)C1=CN(C2=CC=CC=C21)C
InChI
InChI=1S/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m1/s1
InChIKey
OQWWHYBHQFZHLP-SNVBAGLBSA-N
Compound name
(3R)-3-(1-methylindol-3-yl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

201.11537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.122646 144.1
[M+Na]+ 224.104588 154.1
[M-H]- 200.108094 148.0
[M+NH4]+ 219.149193 165.4
[M+K]+ 240.078528 150.7
[M+H-H2O]+ 184.112630 137.8
[M+HCOO]- 246.113571 167.6
[M+CH3COO]- 260.129221 187.4
[M+Na-2H]- 222.090036 149.2
[M]+ 201.11482142 147.9
[M]- 201.11591858 147.9
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