CID 55473

Lavoltidine

Structural Information

Molecular Formula
C19H29N5O2
SMILES
CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3
InChI
InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
InChIKey
VTLNPNNUIJHJQB-UHFFFAOYSA-N
Compound name
[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

52
References

1118
Patents

359.23212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.23940 189.6
[M+Na]+ 382.22134 200.0
[M+NH4]+ 377.26594 194.6
[M+K]+ 398.19528 195.2
[M-H]- 358.22484 192.3
[M+Na-2H]- 380.20679 195.2
[M]+ 359.23157 191.5
[M]- 359.23267 191.5
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