CID 3062373

97873-31-9

Structural Information

Molecular Formula
C13H15NOS
SMILES
C1CCN(C1)CC2C3=CC=CC=C3C(=O)S2
InChI
InChI=1S/C13H15NOS/c15-13-11-6-2-1-5-10(11)12(16-13)9-14-7-3-4-8-14/h1-2,5-6,12H,3-4,7-9H2
InChIKey
LIVXNBIALDRMGT-UHFFFAOYSA-N
Compound name
3-(pyrrolidin-1-ylmethyl)-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08743 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09471 152.4
[M+Na]+ 256.07665 163.3
[M+NH4]+ 251.12125 162.4
[M+K]+ 272.05059 157.5
[M-H]- 232.08015 156.0
[M+Na-2H]- 254.06210 157.1
[M]+ 233.08688 155.3
[M]- 233.08798 155.3
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

No patent data available for this compound.