CID 71763

Sufotidine

Structural Information

Molecular Formula
C20H31N5O3S
SMILES
CN1C(=NC(=N1)CS(=O)(=O)C)NCCCOC2=CC=CC(=C2)CN3CCCCC3
InChI
InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)
InChIKey
JEYKZWRXDALMNG-UHFFFAOYSA-N
Compound name
2-methyl-5-(methylsulfonylmethyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1109
Patents

421.21475 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.222026 201.3
[M+Na]+ 444.203968 206.0
[M-H]- 420.207474 205.0
[M+NH4]+ 439.248573 207.7
[M+K]+ 460.177908 200.5
[M+H-H2O]+ 404.212010 190.5
[M+HCOO]- 466.212951 211.8
[M+CH3COO]- 480.228601 224.6
[M+Na-2H]- 442.189416 200.2
[M]+ 421.21420142 203.3
[M]- 421.21529858 203.3
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