CID 1048845

301305-73-7

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)OC
InChI
InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
InChIKey
FSPQCTGGIANIJZ-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1170
Patents

360.11438 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.121656 182.2
[M+Na]+ 383.103598 187.6
[M-H]- 359.107104 189.1
[M+NH4]+ 378.148203 197.2
[M+K]+ 399.077538 184.1
[M+H-H2O]+ 343.111640 175.2
[M+HCOO]- 405.112581 198.3
[M+CH3COO]- 419.128231 218.0
[M+Na-2H]- 381.089046 180.5
[M]+ 360.11383142 184.3
[M]- 360.11492858 184.3
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