CID 2813794

Ccg-237853

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)NC3=CC=C(C=C3)C
InChI
InChI=1S/C20H24N2O3S/c1-4-25-19(23)17-15-10-7-13(3)11-16(15)26-18(17)22-20(24)21-14-8-5-12(2)6-9-14/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H2,21,22,24)
InChIKey
VHQBOMFTTURNQM-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-[(4-methylphenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

372.15076 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.158036 188.4
[M+Na]+ 395.139978 193.3
[M-H]- 371.143484 195.5
[M+NH4]+ 390.184583 203.5
[M+K]+ 411.113918 189.1
[M+H-H2O]+ 355.148020 181.2
[M+HCOO]- 417.148961 204.2
[M+CH3COO]- 431.164611 220.9
[M+Na-2H]- 393.125426 186.3
[M]+ 372.15021142 190.5
[M]- 372.15130858 190.5
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.