CID 4961686

3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC=CO3)N
InChI
InChI=1S/C14H15NO2S/c1-8-4-5-9-11(7-8)18-14(15)12(9)13(16)10-3-2-6-17-10/h2-3,6,8H,4-5,7,15H2,1H3
InChIKey
ZWYBVFASNDKXOT-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08234 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 158.6
[M+Na]+ 284.07156 168.1
[M-H]- 260.07506 167.7
[M+NH4]+ 279.11616 179.3
[M+K]+ 300.04550 165.2
[M+H-H2O]+ 244.07960 154.0
[M+HCOO]- 306.08054 177.3
[M+CH3COO]- 320.09619 172.0
[M+Na-2H]- 282.05701 158.1
[M]+ 261.08179 161.3
[M]- 261.08289 161.3
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.