CID 9911482

Tbc-3711

Structural Information

Molecular Formula
C20H21N3O5S2
SMILES
CC1=CC(=C(C(=C1)C(=O)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)C)C
InChI
InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
InChIKey
IAYNHDZSSDUYHY-UHFFFAOYSA-N
Compound name
N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

803
Patents

447.09225 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09953 207.2
[M+Na]+ 470.08147 216.6
[M-H]- 446.08497 218.3
[M+NH4]+ 465.12607 217.9
[M+K]+ 486.05541 212.5
[M+H-H2O]+ 430.08951 201.0
[M+HCOO]- 492.09045 221.3
[M+CH3COO]- 506.10610 232.1
[M+Na-2H]- 468.06692 204.6
[M]+ 447.09170 216.4
[M]- 447.09280 216.4
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