CID 484095

Chembl111616

Structural Information

Molecular Formula
C21H24N2O3S
SMILES
C1CCC(CC1)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C21H24N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2
InChIKey
YIGXVOVGIOYVSB-UHFFFAOYSA-N
Compound name
3-benzyl-1-(cyclohexylmethyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

384.15076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15804 190.3
[M+Na]+ 407.13998 196.6
[M-H]- 383.14348 196.7
[M+NH4]+ 402.18458 201.9
[M+K]+ 423.11392 190.3
[M+H-H2O]+ 367.14802 179.6
[M+HCOO]- 429.14896 199.7
[M+CH3COO]- 443.16461 198.4
[M+Na-2H]- 405.12543 191.4
[M]+ 384.15021 188.0
[M]- 384.15131 188.0
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

No patent data available for this compound.