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]+ 198.131106 144.6
[M+Na]+ 220.113048 153.6
[M-H]- 196.116554 147.4
[M+NH4]+ 215.157653 166.0
[M+K]+ 236.086988 150.6
[M+H-H2O]+ 180.121090 138.7
[M+HCOO]- 242.122031 162.8
[M+CH3COO]- 256.137681 186.3
[M+Na-2H]- 218.098496 144.5
[M]+ 197.12328142 149.6
[M]- 197.12437858 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.