CID 129319

Dalcotidine

Structural Information

Molecular Formula
C18H29N3O2
SMILES
CCNC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
InChI
InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
InChIKey
SVCQBXMFONNZHX-UHFFFAOYSA-N
Compound name
1-ethyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

74
Patents

319.22598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.23326 178.5
[M+Na]+ 342.21520 179.4
[M-H]- 318.21870 181.8
[M+NH4]+ 337.25980 190.2
[M+K]+ 358.18914 176.0
[M+H-H2O]+ 302.22324 168.6
[M+HCOO]- 364.22418 197.6
[M+CH3COO]- 378.23983 211.6
[M+Na-2H]- 340.20065 180.6
[M]+ 319.22543 175.5
[M]- 319.22653 175.5
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