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
4
Annotation Hits

52
References

1411
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 187.4
[M+Na]+ 382.22134 191.0
[M-H]- 358.22484 189.4
[M+NH4]+ 377.26594 194.8
[M+K]+ 398.19528 185.5
[M+H-H2O]+ 342.22938 175.2
[M+HCOO]- 404.23032 202.4
[M+CH3COO]- 418.24597 214.6
[M+Na-2H]- 380.20679 187.6
[M]+ 359.23157 185.5
[M]- 359.23267 185.5
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.