CID 207502

Alpha-sec-butyl-alpha-(2-pyrrolidinoethyl)-1-naphthaleneacetaldehyde

Structural Information

Molecular Formula
C22H29NO
SMILES
CCC(C)C(CCN1CCCC1)(C=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H29NO/c1-3-18(2)22(17-24,13-16-23-14-6-7-15-23)21-12-8-10-19-9-4-5-11-20(19)21/h4-5,8-12,17-18H,3,6-7,13-16H2,1-2H3
InChIKey
QHWKDROEIYZPBH-UHFFFAOYSA-N
Compound name
3-methyl-2-naphthalen-1-yl-2-(2-pyrrolidin-1-ylethyl)pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.2249 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.23218 183.6
[M+Na]+ 346.21412 187.1
[M-H]- 322.21762 188.2
[M+NH4]+ 341.25872 198.7
[M+K]+ 362.18806 181.9
[M+H-H2O]+ 306.22216 175.0
[M+HCOO]- 368.22310 199.3
[M+CH3COO]- 382.23875 210.2
[M+Na-2H]- 344.19957 184.4
[M]+ 323.22435 182.5
[M]- 323.22545 182.5
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.