CID 675827

Methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₈H₁₉NO₃S

SMILES

CC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C18H19NO3S/c1-11-7-9-12(10-8-11)16(20)19-17-15(18(21)22-2)13-5-3-4-6-14(13)23-17/h7-10H,3-6H2,1-2H3,(H,19,20)

InChIKey

SAWCLBFLHPGRFV-UHFFFAOYSA-N

Compound name

methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.10855 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.115826	176.7
[M+Na]+	352.097768	182.7
[M-H]-	328.101274	184.1
[M+NH4]+	347.142373	193.7
[M+K]+	368.071708	178.8
[M+H-H2O]+	312.105810	170.1
[M+HCOO]-	374.106751	192.4
[M+CH3COO]-	388.122401	209.2
[M+Na-2H]-	350.083216	175.4
[M]+	329.10800142	178.5
[M]-	329.10909858	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.