CID 3007731

Chembl3247967

Structural Information

Molecular Formula
C19H25N3O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=S)NC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C19H25N3O3S2/c1-12(23)20-16-2-4-17(5-3-16)27(24,25)22-18(26)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,23)(H2,21,22,26)
InChIKey
QNPGFPXVZQBELO-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantylcarbamothioylsulfamoyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

407.13373 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14101 182.1
[M+Na]+ 430.12295 180.3
[M-H]- 406.12645 176.5
[M+NH4]+ 425.16755 198.4
[M+K]+ 446.09689 177.7
[M+H-H2O]+ 390.13099 177.2
[M+HCOO]- 452.13193 178.9
[M+CH3COO]- 466.14758 186.2
[M+Na-2H]- 428.10840 195.7
[M]+ 407.13318 184.7
[M]- 407.13428 184.7
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.