CID 3073860

153686-90-9

Structural Information

Molecular Formula
C12H21NS
SMILES
CCC(CC)C1=CC=C(N1CCS)C
InChI
InChI=1S/C12H21NS/c1-4-11(5-2)12-7-6-10(3)13(12)8-9-14/h6-7,11,14H,4-5,8-9H2,1-3H3
InChIKey
HVOLYEHZDXTBJH-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-pentan-3-ylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.13947 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.14675 149.6
[M+Na]+ 234.12869 157.7
[M-H]- 210.13219 152.2
[M+NH4]+ 229.17329 170.3
[M+K]+ 250.10263 155.0
[M+H-H2O]+ 194.13673 143.5
[M+HCOO]- 256.13767 166.3
[M+CH3COO]- 270.15332 190.1
[M+Na-2H]- 232.11414 147.8
[M]+ 211.13892 154.3
[M]- 211.14002 154.3
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.