CID 138113

2-(propan-2-yl)thiophene

Structural Information

Molecular Formula
C7H10S
SMILES
CC(C)C1=CC=CS1
InChI
InChI=1S/C7H10S/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
InChIKey
LOXBELRNKUFSRD-UHFFFAOYSA-N
Compound name
2-propan-2-ylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3672
Patents

126.05032 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.057596 124.8
[M+Na]+ 149.039538 133.3
[M-H]- 125.043044 129.1
[M+NH4]+ 144.084143 149.6
[M+K]+ 165.013478 132.0
[M+H-H2O]+ 109.047580 120.1
[M+HCOO]- 171.048521 144.5
[M+CH3COO]- 185.064171 170.4
[M+Na-2H]- 147.024986 127.0
[M]+ 126.04977142 126.5
[M]- 126.05086858 126.5
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