CID 24875311

4-(3-ethylthiophen-2-yl)benzene-1,2-diol

Structural Information

Molecular Formula
C12H12O2S
SMILES
CCC1=C(SC=C1)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKey
VXLXQOMDQVQQLA-UHFFFAOYSA-N
Compound name
4-(3-ethylthiophen-2-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

220.0558 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.063076 146.2
[M+Na]+ 243.045018 156.0
[M-H]- 219.048524 151.6
[M+NH4]+ 238.089623 166.3
[M+K]+ 259.018958 151.2
[M+H-H2O]+ 203.053060 141.1
[M+HCOO]- 265.054001 164.5
[M+CH3COO]- 279.069651 182.1
[M+Na-2H]- 241.030466 147.0
[M]+ 220.05525142 148.3
[M]- 220.05634858 148.3
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