CID 3773440

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

Structural Information

Molecular Formula
C12H17NO2S
SMILES
CCCOC(=O)C1=C(SC2=C1CCCC2)N
InChI
InChI=1S/C12H17NO2S/c1-2-7-15-12(14)10-8-5-3-4-6-9(8)16-11(10)13/h2-7,13H2,1H3
InChIKey
PADGJVHWIWPICX-UHFFFAOYSA-N
Compound name
propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

239.098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.105276 153.8
[M+Na]+ 262.087218 160.3
[M-H]- 238.090724 157.4
[M+NH4]+ 257.131823 174.5
[M+K]+ 278.061158 157.3
[M+H-H2O]+ 222.095260 148.4
[M+HCOO]- 284.096201 169.8
[M+CH3COO]- 298.111851 192.1
[M+Na-2H]- 260.072666 153.4
[M]+ 239.09745142 154.5
[M]- 239.09854858 154.5
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