CID 675967

2-(((2-methylphenoxy)ac)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N
InChI
InChI=1S/C18H20N2O3S/c1-11-6-2-4-8-13(11)23-10-15(21)20-18-16(17(19)22)12-7-3-5-9-14(12)24-18/h2,4,6,8H,3,5,7,9-10H2,1H3,(H2,19,22)(H,20,21)
InChIKey
WEUBTBSNEMHGAP-UHFFFAOYSA-N
Compound name
2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.11948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 179.2
[M+Na]+ 367.10870 184.1
[M-H]- 343.11220 185.7
[M+NH4]+ 362.15330 194.7
[M+K]+ 383.08264 179.8
[M+H-H2O]+ 327.11674 172.1
[M+HCOO]- 389.11768 195.1
[M+CH3COO]- 403.13333 214.5
[M+Na-2H]- 365.09415 177.9
[M]+ 344.11893 179.4
[M]- 344.12003 179.4
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.