CID 237074

1-benzothiophen-2-ylmethylamine

Structural Information

Molecular Formula
C9H9NS
SMILES
C1=CC=C2C(=C1)C=C(S2)CN
InChI
InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
InChIKey
WKYFWFHTABURGB-UHFFFAOYSA-N
Compound name
1-benzothiophen-2-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

269
Patents

163.04558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 129.5
[M+Na]+ 186.03480 140.2
[M-H]- 162.03830 134.7
[M+NH4]+ 181.07940 153.7
[M+K]+ 202.00874 136.2
[M+H-H2O]+ 146.04284 124.6
[M+HCOO]- 208.04378 151.5
[M+CH3COO]- 222.05943 144.6
[M+Na-2H]- 184.02025 135.0
[M]+ 163.04503 131.7
[M]- 163.04613 131.7
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