CID 15272109

2-ethynyl-1-tosyl-1h-pyrrole

Structural Information

Molecular Formula
C13H11NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2C#C
InChI
InChI=1S/C13H11NO2S/c1-3-12-5-4-10-14(12)17(15,16)13-8-6-11(2)7-9-13/h1,4-10H,2H3
InChIKey
AUTZRFKLZFXXLJ-UHFFFAOYSA-N
Compound name
2-ethynyl-1-(4-methylphenyl)sulfonylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05834 163.8
[M+Na]+ 268.04028 176.5
[M-H]- 244.04378 168.3
[M+NH4]+ 263.08488 180.3
[M+K]+ 284.01422 170.7
[M+H-H2O]+ 228.04832 151.1
[M+HCOO]- 290.04926 176.5
[M+CH3COO]- 304.06491 196.1
[M+Na-2H]- 266.02573 164.2
[M]+ 245.05051 161.3
[M]- 245.05161 161.3
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.