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

22775
Patents

348.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13288 179.6
[M+Na]+ 371.11482 184.8
[M-H]- 347.11832 184.9
[M+NH4]+ 366.15942 190.6
[M+K]+ 387.08876 180.6
[M+H-H2O]+ 331.12286 170.6
[M+HCOO]- 393.12380 197.2
[M+CH3COO]- 407.13945 216.7
[M+Na-2H]- 369.10027 183.2
[M]+ 348.12505 180.7
[M]- 348.12615 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.