CID 16104541

4-methyl-n-[(1s)-3-methylsulfanyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)propyl]benzenesulfonamide

Structural Information

Molecular Formula
C13H17N3O3S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCSC)C2=NNC(=S)O2
InChI
InChI=1S/C13H17N3O3S3/c1-9-3-5-10(6-4-9)22(17,18)16-11(7-8-21-2)12-14-15-13(20)19-12/h3-6,11,16H,7-8H2,1-2H3,(H,15,20)/t11-/m0/s1
InChIKey
LNKQERXVOPWLNT-NSHDSACASA-N
Compound name
4-methyl-N-[(1S)-3-methylsulfanyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05048 179.0
[M+Na]+ 382.03242 187.4
[M-H]- 358.03592 181.7
[M+NH4]+ 377.07702 189.4
[M+K]+ 398.00636 180.0
[M+H-H2O]+ 342.04046 172.6
[M+HCOO]- 404.04140 183.2
[M+CH3COO]- 418.05705 207.4
[M+Na-2H]- 380.01787 179.0
[M]+ 359.04265 181.3
[M]- 359.04375 181.3
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.