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]+ 262.089616 158.6
[M+Na]+ 284.071558 168.1
[M-H]- 260.075064 167.7
[M+NH4]+ 279.116163 179.3
[M+K]+ 300.045498 165.2
[M+H-H2O]+ 244.079600 154.0
[M+HCOO]- 306.080541 177.3
[M+CH3COO]- 320.096191 172.0
[M+Na-2H]- 282.057006 158.1
[M]+ 261.08179142 161.3
[M]- 261.08288858 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.