CID 3969

Tomelukast

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2
InChI
InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
InChIKey
MWYHLEQJTQJHSS-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

157
References

1458
Patents

318.1692 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.176476 176.6
[M+Na]+ 341.158418 183.7
[M-H]- 317.161924 175.5
[M+NH4]+ 336.203023 186.0
[M+K]+ 357.132358 178.7
[M+H-H2O]+ 301.166460 166.6
[M+HCOO]- 363.167401 192.4
[M+CH3COO]- 377.183051 203.5
[M+Na-2H]- 339.143866 176.7
[M]+ 318.16865142 179.5
[M]- 318.16974858 179.5
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