CID 215658

Alpha-thenoate bromo thymol

Structural Information

Molecular Formula
C15H15BrO2S
SMILES
CC1=CC(=C(C=C1Br)C(C)C)OC(=O)C2=CC=CS2
InChI
InChI=1S/C15H15BrO2S/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
USCVXWYHYFTCBK-UHFFFAOYSA-N
Compound name
(4-bromo-5-methyl-2-propan-2-ylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.99762 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.00490 165.1
[M+Na]+ 360.98684 177.4
[M-H]- 336.99034 175.3
[M+NH4]+ 356.03144 185.5
[M+K]+ 376.96078 165.7
[M+H-H2O]+ 320.99488 165.3
[M+HCOO]- 382.99582 181.5
[M+CH3COO]- 397.01147 205.1
[M+Na-2H]- 358.97229 164.9
[M]+ 337.99707 188.3
[M]- 337.99817 188.3
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.