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]+ 234.094706 153.3
[M+Na]+ 256.076648 161.6
[M-H]- 232.080154 159.8
[M+NH4]+ 251.121253 175.3
[M+K]+ 272.050588 157.9
[M+H-H2O]+ 216.084690 147.6
[M+HCOO]- 278.085631 169.6
[M+CH3COO]- 292.101281 166.0
[M+Na-2H]- 254.062096 152.2
[M]+ 233.08688142 153.1
[M]- 233.08797858 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.