CID 34251

Brn 1372711

Structural Information

Molecular Formula
C13H17NOS
SMILES
CN(C)CCC1=CSC2=C1C=C(C=C2)OC
InChI
InChI=1S/C13H17NOS/c1-14(2)7-6-10-9-16-13-5-4-11(15-3)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3
InChIKey
IZHVFYGQUDZDBH-UHFFFAOYSA-N
Compound name
2-(5-methoxy-1-benzothiophen-3-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

235.10309 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11037 151.9
[M+Na]+ 258.09231 161.5
[M-H]- 234.09581 158.7
[M+NH4]+ 253.13691 174.3
[M+K]+ 274.06625 158.9
[M+H-H2O]+ 218.10035 146.0
[M+HCOO]- 280.10129 173.8
[M+CH3COO]- 294.11694 196.8
[M+Na-2H]- 256.07776 155.0
[M]+ 235.10254 159.5
[M]- 235.10364 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

patents stripe