CID 83731

3-thiopheneethanol

Structural Information

Molecular Formula
C6H8OS
SMILES
C1=CSC=C1CCO
InChI
InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
InChIKey
YYPNNBPPDFTQFX-UHFFFAOYSA-N
Compound name
2-thiophen-3-ylethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1291
Patents

128.02959 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.036866 123.8
[M+Na]+ 151.018808 132.5
[M-H]- 127.022314 126.7
[M+NH4]+ 146.063413 147.8
[M+K]+ 166.992748 130.4
[M+H-H2O]+ 111.026850 119.3
[M+HCOO]- 173.027791 143.6
[M+CH3COO]- 187.043441 165.7
[M+Na-2H]- 149.004256 127.2
[M]+ 128.02904142 125.2
[M]- 128.03013858 125.2
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