CID 2787411

Methyl 2-(isobutyrylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C15H21NO3S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C(C)C
InChI
InChI=1S/C15H21NO3S/c1-8(2)13(17)16-14-12(15(18)19-4)10-6-5-9(3)7-11(10)20-14/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKey
XQOUHEIGFDCDSN-UHFFFAOYSA-N
Compound name
methyl 6-methyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13148 169.4
[M+Na]+ 318.11342 174.9
[M-H]- 294.11692 173.5
[M+NH4]+ 313.15802 188.1
[M+K]+ 334.08736 172.6
[M+H-H2O]+ 278.12146 164.0
[M+HCOO]- 340.12240 183.3
[M+CH3COO]- 354.13805 205.3
[M+Na-2H]- 316.09887 166.1
[M]+ 295.12365 172.0
[M]- 295.12475 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.