CID 86422

Metosulam

Structural Information

Molecular Formula
C14H13Cl2N5O4S
SMILES
CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl
InChI
InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
InChIKey
VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Compound name
N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

9
References

24131
Patents

417.00653 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.013806 190.4
[M+Na]+ 439.995748 204.3
[M-H]- 415.999254 194.7
[M+NH4]+ 435.040353 200.7
[M+K]+ 455.969688 198.4
[M+H-H2O]+ 400.003790 182.8
[M+HCOO]- 462.004731 196.9
[M+CH3COO]- 476.020381 221.0
[M+Na-2H]- 437.981196 193.3
[M]+ 417.00598142 202.5
[M]- 417.00707858 202.5
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