CID 4170

Metolazone

Structural Information

Molecular Formula
C16H16ClN3O3S
SMILES
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl
InChI
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
InChIKey
AQCHWTWZEMGIFD-UHFFFAOYSA-N
Compound name
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

296
References

19105
Patents

365.0601 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06738 182.2
[M+Na]+ 388.04932 192.7
[M-H]- 364.05282 186.0
[M+NH4]+ 383.09392 193.8
[M+K]+ 404.02326 185.1
[M+H-H2O]+ 348.05736 175.3
[M+HCOO]- 410.05830 188.8
[M+CH3COO]- 424.07395 213.1
[M+Na-2H]- 386.03477 183.7
[M]+ 365.05955 184.0
[M]- 365.06065 184.0
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