CID 2866188

Propyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CCCOC(=O)C1=C(SC2=C1CCC(C2)C)N
InChI
InChI=1S/C13H19NO2S/c1-3-6-16-13(15)11-9-5-4-8(2)7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3
InChIKey
ZHNHZQACSOEZEP-UHFFFAOYSA-N
Compound name
propyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.11365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 158.0
[M+Na]+ 276.10287 165.0
[M-H]- 252.10637 161.9
[M+NH4]+ 271.14747 178.5
[M+K]+ 292.07681 161.7
[M+H-H2O]+ 236.11091 152.7
[M+HCOO]- 298.11185 173.7
[M+CH3COO]- 312.12750 196.3
[M+Na-2H]- 274.08832 156.6
[M]+ 253.11310 159.5
[M]- 253.11420 159.5
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.