CID 22869

1-naphthaleneacetic acid, alpha-(3-(dimethylamino)propyl)-alpha-ethyl-, hydrochloride

Structural Information

Molecular Formula
C19H25NO2
SMILES
CCC(CCCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C19H25NO2/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22)
InChIKey
ZIHBYLGRKYCYTL-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-2-ethyl-2-naphthalen-1-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.18854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 173.8
[M+Na]+ 322.17776 178.3
[M-H]- 298.18126 177.4
[M+NH4]+ 317.22236 189.6
[M+K]+ 338.15170 175.3
[M+H-H2O]+ 282.18580 166.7
[M+HCOO]- 344.18674 192.9
[M+CH3COO]- 358.20239 210.1
[M+Na-2H]- 320.16321 177.9
[M]+ 299.18799 176.1
[M]- 299.18909 176.1
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

patents stripe