CID 722858

83822-33-7

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
COC1=CC=C(C=C1)NC(=O)C2=C(SC3=C2CCCC3)N
InChI
InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
InChIKey
ZVCHKLYMJWMDHO-UHFFFAOYSA-N
Compound name
2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

302.1089 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.116176 167.4
[M+Na]+ 325.098118 173.7
[M-H]- 301.101624 174.4
[M+NH4]+ 320.142723 185.1
[M+K]+ 341.072058 169.1
[M+H-H2O]+ 285.106160 160.7
[M+HCOO]- 347.107101 184.8
[M+CH3COO]- 361.122751 206.2
[M+Na-2H]- 323.083566 167.9
[M]+ 302.10835142 166.9
[M]- 302.10944858 166.9
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

patents stripe