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

literature stripe

Patent stripe

patents stripe