CID 215657

Alpha-thenoate tert-amylphenol [french]

Structural Information

Molecular Formula
C16H18O2S
SMILES
CC(C)(C)CC1=CC=C(C=C1)OC(=O)C2=CC=CS2
InChI
InChI=1S/C16H18O2S/c1-16(2,3)11-12-6-8-13(9-7-12)18-15(17)14-5-4-10-19-14/h4-10H,11H2,1-3H3
InChIKey
UXMAVLSBKNCNBU-UHFFFAOYSA-N
Compound name
[4-(2,2-dimethylpropyl)phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.10275 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11003 165.7
[M+Na]+ 297.09197 173.3
[M-H]- 273.09547 172.9
[M+NH4]+ 292.13657 184.5
[M+K]+ 313.06591 169.8
[M+H-H2O]+ 257.10001 159.5
[M+HCOO]- 319.10095 183.3
[M+CH3COO]- 333.11660 195.8
[M+Na-2H]- 295.07742 166.1
[M]+ 274.10220 170.1
[M]- 274.10330 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.