CID 41781

Torasemide

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C
InChI
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChIKey
NGBFQHCMQULJNZ-UHFFFAOYSA-N
Compound name
1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

543
References

22929
Patents

348.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.132876 179.6
[M+Na]+ 371.114818 184.8
[M-H]- 347.118324 184.9
[M+NH4]+ 366.159423 190.6
[M+K]+ 387.088758 180.6
[M+H-H2O]+ 331.122860 170.6
[M+HCOO]- 393.123801 197.2
[M+CH3COO]- 407.139451 216.7
[M+Na-2H]- 369.100266 183.2
[M]+ 348.12505142 180.7
[M]- 348.12614858 180.7
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