CID 215660

Alpha-thenoate chlorocarvacrol [french]

Structural Information

Molecular Formula
C15H15ClO2S
SMILES
CC1=CC(=C(C=C1OC(=O)C2=CC=CS2)C(C)C)Cl
InChI
InChI=1S/C15H15ClO2S/c1-9(2)11-8-13(10(3)7-12(11)16)18-15(17)14-5-4-6-19-14/h4-9H,1-3H3
InChIKey
VRJMYKPCACBQKG-UHFFFAOYSA-N
Compound name
(4-chloro-2-methyl-5-propan-2-ylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.04813 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.05541 165.6
[M+Na]+ 317.03735 175.2
[M-H]- 293.04085 173.4
[M+NH4]+ 312.08195 184.8
[M+K]+ 333.01129 170.3
[M+H-H2O]+ 277.04539 160.4
[M+HCOO]- 339.04633 179.4
[M+CH3COO]- 353.06198 200.0
[M+Na-2H]- 315.02280 163.0
[M]+ 294.04758 172.4
[M]- 294.04868 172.4
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.