CID 16217418

405873-09-8

Structural Information

Molecular Formula
C18H17NO
SMILES
CN1C=C(C2=CC=CC=C21)[C@@H](CC=O)C3=CC=CC=C3
InChI
InChI=1S/C18H17NO/c1-19-13-17(16-9-5-6-10-18(16)19)15(11-12-20)14-7-3-2-4-8-14/h2-10,12-13,15H,11H2,1H3/t15-/m0/s1
InChIKey
IAWAPDWVVBQEPB-HNNXBMFYSA-N
Compound name
(3S)-3-(1-methylindol-3-yl)-3-phenylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

263.131 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.13828 161.4
[M+Na]+ 286.12022 170.5
[M-H]- 262.12372 168.2
[M+NH4]+ 281.16482 179.6
[M+K]+ 302.09416 165.1
[M+H-H2O]+ 246.12826 153.3
[M+HCOO]- 308.12920 184.6
[M+CH3COO]- 322.14485 174.1
[M+Na-2H]- 284.10567 165.9
[M]+ 263.13045 164.2
[M]- 263.13155 164.2
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