CID 3073867

1h-pyrrole-1-ethanethiol, 2-butyl-5-methyl-

Structural Information

Molecular Formula
C11H19NS
SMILES
CCCCC1=CC=C(N1CCS)C
InChI
InChI=1S/C11H19NS/c1-3-4-5-11-7-6-10(2)12(11)8-9-13/h6-7,13H,3-5,8-9H2,1-2H3
InChIKey
HYPJBJPQHQDPPM-UHFFFAOYSA-N
Compound name
2-(2-butyl-5-methylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.12383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.13111 144.6
[M+Na]+ 220.11305 153.6
[M-H]- 196.11655 147.4
[M+NH4]+ 215.15765 166.0
[M+K]+ 236.08699 150.6
[M+H-H2O]+ 180.12109 138.7
[M+HCOO]- 242.12203 162.8
[M+CH3COO]- 256.13768 186.3
[M+Na-2H]- 218.09850 144.5
[M]+ 197.12328 149.6
[M]- 197.12438 149.6
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.