CID 2795448

872047-43-3

Structural Information

Molecular Formula
C9H9NS
SMILES
C1=CC2=C(C=CS2)C=C1CN
InChI
InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
InChIKey
QUXRGPGYJFNJAG-UHFFFAOYSA-N
Compound name
1-benzothiophen-5-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

96
Patents

163.04558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 129.5
[M+Na]+ 186.034798 140.2
[M-H]- 162.038304 134.7
[M+NH4]+ 181.079403 153.7
[M+K]+ 202.008738 136.2
[M+H-H2O]+ 146.042840 124.6
[M+HCOO]- 208.043781 151.5
[M+CH3COO]- 222.059431 144.6
[M+Na-2H]- 184.020246 135.0
[M]+ 163.04503142 131.7
[M]- 163.04612858 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