CID 2850256

329222-97-1

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)N
InChI
InChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3
InChIKey
PMEGAOJOWAZQLA-UHFFFAOYSA-N
Compound name
propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

253.11365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 158.4
[M+Na]+ 276.10287 165.0
[M-H]- 252.10637 162.3
[M+NH4]+ 271.14747 178.8
[M+K]+ 292.07681 162.3
[M+H-H2O]+ 236.11091 153.3
[M+HCOO]- 298.11185 173.0
[M+CH3COO]- 312.12750 197.2
[M+Na-2H]- 274.08832 155.9
[M]+ 253.11310 159.3
[M]- 253.11420 159.3
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