CID 3073864

2,5-dimethyl n-ethanethiol pyrrole

Structural Information

Molecular Formula
C8H13NS
SMILES
CC1=CC=C(N1CCS)C
InChI
InChI=1S/C8H13NS/c1-7-3-4-8(2)9(7)5-6-10/h3-4,10H,5-6H2,1-2H3
InChIKey
CBMNWFJMFNLKQN-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

155.07687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 131.1
[M+Na]+ 178.06609 141.4
[M-H]- 154.06959 134.4
[M+NH4]+ 173.11069 154.2
[M+K]+ 194.04003 139.2
[M+H-H2O]+ 138.07413 125.8
[M+HCOO]- 200.07507 150.2
[M+CH3COO]- 214.09072 177.3
[M+Na-2H]- 176.05154 132.5
[M]+ 155.07632 135.0
[M]- 155.07742 135.0
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

patents stripe