CID 566432

2-(2-methylpropyl)thiophene

Structural Information

Molecular Formula
C8H12S
SMILES
CC(C)CC1=CC=CS1
InChI
InChI=1S/C8H12S/c1-7(2)6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
InChIKey
QZNOAPDUAPUERP-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

930
Patents

140.06598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.07326 129.4
[M+Na]+ 163.05520 137.5
[M-H]- 139.05870 133.5
[M+NH4]+ 158.09980 153.7
[M+K]+ 179.02914 135.9
[M+H-H2O]+ 123.06324 124.5
[M+HCOO]- 185.06418 148.7
[M+CH3COO]- 199.07983 173.4
[M+Na-2H]- 161.04065 131.1
[M]+ 140.06543 131.4
[M]- 140.06653 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe