CID 988200

Methyl 2-{[(2-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC
InChI
InChI=1S/C19H21NO4S/c1-12-7-3-5-9-14(12)24-11-16(21)20-18-17(19(22)23-2)13-8-4-6-10-15(13)25-18/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,20,21)
InChIKey
PUZQTLKEXBCBEI-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11914 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 182.8
[M+Na]+ 382.10836 192.4
[M+NH4]+ 377.15296 190.2
[M+K]+ 398.08230 186.3
[M-H]- 358.11186 186.2
[M+Na-2H]- 380.09381 187.0
[M]+ 359.11859 185.4
[M]- 359.11969 185.4
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.