CID 98093

Dtxsid701310437

Structural Information

Molecular Formula
C7H10OS
SMILES
CC(CC1=CC=CS1)O
InChI
InChI=1S/C7H10OS/c1-6(8)5-7-3-2-4-9-7/h2-4,6,8H,5H2,1H3
InChIKey
FQOLCQNLKZBNMM-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

129
Patents

142.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.052516 129.1
[M+Na]+ 165.034458 137.0
[M-H]- 141.037964 131.8
[M+NH4]+ 160.079063 152.4
[M+K]+ 181.008398 135.1
[M+H-H2O]+ 125.042500 124.4
[M+HCOO]- 187.043441 147.4
[M+CH3COO]- 201.059091 169.5
[M+Na-2H]- 163.019906 130.8
[M]+ 142.04469142 130.2
[M]- 142.04578858 130.2
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