CID 207501

30121-14-3

Structural Information

Molecular Formula
C21H27NO
SMILES
CC(C)C(CCN1CCCC1)(C=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H27NO/c1-17(2)21(16-23,12-15-22-13-5-6-14-22)20-11-7-9-18-8-3-4-10-19(18)20/h3-4,7-11,16-17H,5-6,12-15H2,1-2H3
InChIKey
JSDHUCGBCRATIP-UHFFFAOYSA-N
Compound name
3-methyl-2-naphthalen-1-yl-2-(2-pyrrolidin-1-ylethyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.20926 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21654 179.0
[M+Na]+ 332.19848 183.0
[M-H]- 308.20198 183.8
[M+NH4]+ 327.24308 194.7
[M+K]+ 348.17242 178.0
[M+H-H2O]+ 292.20652 170.6
[M+HCOO]- 354.20746 195.1
[M+CH3COO]- 368.22311 207.2
[M+Na-2H]- 330.18393 180.4
[M]+ 309.20871 177.5
[M]- 309.20981 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.