CID 3073868

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

Structural Information

Molecular Formula
C12H21NS
SMILES
CCCCCC1=CC=C(N1CCS)C
InChI
InChI=1S/C12H21NS/c1-3-4-5-6-12-8-7-11(2)13(12)9-10-14/h7-8,14H,3-6,9-10H2,1-2H3
InChIKey
TXKHTBIOMVKBCL-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-pentylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.13947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.14675 149.1
[M+Na]+ 234.12869 157.6
[M-H]- 210.13219 151.6
[M+NH4]+ 229.17329 169.9
[M+K]+ 250.10263 154.4
[M+H-H2O]+ 194.13673 143.0
[M+HCOO]- 256.13767 166.9
[M+CH3COO]- 270.15332 189.3
[M+Na-2H]- 232.11414 148.5
[M]+ 211.13892 154.5
[M]- 211.14002 154.5
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.