CID 603397

119004-72-7

Structural Information

Molecular Formula
C16H17NO2S
SMILES
COC(=O)C1=C(SC2=C1CCC(C2)C3=CC=CC=C3)N
InChI
InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
InChIKey
BVXJDKFMMQTUGI-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

287.098 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 165.2
[M+Na]+ 310.08722 172.5
[M-H]- 286.09072 172.4
[M+NH4]+ 305.13182 184.0
[M+K]+ 326.06116 168.0
[M+H-H2O]+ 270.09526 159.0
[M+HCOO]- 332.09620 181.7
[M+CH3COO]- 346.11185 176.8
[M+Na-2H]- 308.07267 164.8
[M]+ 287.09745 165.4
[M]- 287.09855 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe