CID 215659

Alpha-thenoate iodo thymol

Structural Information

Molecular Formula
C15H15IO2S
SMILES
CC1=CC(=C(C=C1I)C(C)C)OC(=O)C2=CC=CS2
InChI
InChI=1S/C15H15IO2S/c1-9(2)11-8-12(16)10(3)7-13(11)18-15(17)14-5-4-6-19-14/h4-9H,1-3H3
InChIKey
SVXOTJQFDBTJBZ-UHFFFAOYSA-N
Compound name
(4-iodo-5-methyl-2-propan-2-ylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.98376 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.99104 173.1
[M+Na]+ 408.97298 174.5
[M-H]- 384.97648 173.3
[M+NH4]+ 404.01758 186.9
[M+K]+ 424.94692 176.9
[M+H-H2O]+ 368.98102 163.2
[M+HCOO]- 430.98196 186.2
[M+CH3COO]- 444.99761 206.5
[M+Na-2H]- 406.95843 158.9
[M]+ 385.98321 174.9
[M]- 385.98431 174.9
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.