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 153.3
[M+Na]+ 256.07665 161.6
[M-H]- 232.08015 159.8
[M+NH4]+ 251.12125 175.3
[M+K]+ 272.05059 157.9
[M+H-H2O]+ 216.08469 147.6
[M+HCOO]- 278.08563 169.6
[M+CH3COO]- 292.10128 166.0
[M+Na-2H]- 254.06210 152.2
[M]+ 233.08688 153.1
[M]- 233.08798 153.1
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.