CID 853043

169210-29-1

Structural Information

Molecular Formula
C12H9NS
SMILES
C1=CC2=CC(=CN2C=C1)C3=CC=CS3
InChI
InChI=1S/C12H9NS/c1-2-6-13-9-10(8-11(13)4-1)12-5-3-7-14-12/h1-9H
InChIKey
JVEJVHMWMFXRDM-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylindolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

199.04558 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.052856 140.5
[M+Na]+ 222.034798 152.8
[M-H]- 198.038304 148.7
[M+NH4]+ 217.079403 164.4
[M+K]+ 238.008738 148.6
[M+H-H2O]+ 182.042840 135.0
[M+HCOO]- 244.043781 162.7
[M+CH3COO]- 258.059431 155.9
[M+Na-2H]- 220.020246 144.3
[M]+ 199.04503142 144.8
[M]- 199.04612858 144.8
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