CID 3074858

N-deethyldorzolamide hydrochloride

Structural Information

Molecular Formula
C8H12N2O4S3
SMILES
C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N
InChI
InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
InChIKey
HVURBRAECUMAHY-NJGYIYPDSA-N
Compound name
(4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

295.9959 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00318 158.9
[M+Na]+ 318.98512 168.0
[M-H]- 294.98862 160.5
[M+NH4]+ 314.02972 177.8
[M+K]+ 334.95906 161.4
[M+H-H2O]+ 278.99316 155.6
[M+HCOO]- 340.99410 164.4
[M+CH3COO]- 355.00975 199.1
[M+Na-2H]- 316.97057 162.4
[M]+ 295.99535 159.1
[M]- 295.99645 159.1
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