CID 15955362

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[(4-pyrimidinylsulfonyl)amino]carbonyl]amino]-, ethyl ester

Structural Information

Molecular Formula
C18H22N4O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=NC=NC=C3
InChI
InChI=1S/C18H22N4O5S2/c1-4-27-16(23)14-11-5-7-18(2,3)9-12(11)28-15(14)21-17(24)22-29(25,26)13-6-8-19-10-20-13/h6,8,10H,4-5,7,9H2,1-3H3,(H2,21,22,24)
InChIKey
COUKBKGLNFNLFN-UHFFFAOYSA-N
Compound name
ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.10315 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11043 197.1
[M+Na]+ 461.09237 202.7
[M-H]- 437.09587 200.9
[M+NH4]+ 456.13697 208.3
[M+K]+ 477.06631 198.6
[M+H-H2O]+ 421.10041 190.8
[M+HCOO]- 483.10135 204.9
[M+CH3COO]- 497.11700 226.0
[M+Na-2H]- 459.07782 200.5
[M]+ 438.10260 201.5
[M]- 438.10370 201.5
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.