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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 176.7
[M+Na]+ 352.09777 182.7
[M-H]- 328.10127 184.1
[M+NH4]+ 347.14237 193.7
[M+K]+ 368.07171 178.8
[M+H-H2O]+ 312.10581 170.1
[M+HCOO]- 374.10675 192.4
[M+CH3COO]- 388.12240 209.2
[M+Na-2H]- 350.08322 175.4
[M]+ 329.10800 178.5
[M]- 329.10910 178.5
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.