CID 2386023

3-(4-amino-5-sulfanyl-4h-1,2,4-triazol-3-yl)-n,n-diethylbenzene-1-sulfonamide

Structural Information

Molecular Formula
C12H17N5O2S2
SMILES
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NNC(=S)N2N
InChI
InChI=1S/C12H17N5O2S2/c1-3-16(4-2)21(18,19)10-7-5-6-9(8-10)11-14-15-12(20)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,20)
InChIKey
LPMYTHUNDOTECD-UHFFFAOYSA-N
Compound name
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.08237 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08965 173.0
[M+Na]+ 350.07159 182.4
[M-H]- 326.07509 176.1
[M+NH4]+ 345.11619 185.1
[M+K]+ 366.04553 175.8
[M+H-H2O]+ 310.07963 165.4
[M+HCOO]- 372.08057 183.9
[M+CH3COO]- 386.09622 208.1
[M+Na-2H]- 348.05704 172.9
[M]+ 327.08182 175.0
[M]- 327.08292 175.0
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.