CID 6446388

D 514

Structural Information

Molecular Formula
C19H20O4S
SMILES
CC(C)(C)C(/C=C/C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C19H20O4S/c1-19(2,3)17(23-18(20)16-5-4-10-24-16)9-7-13-6-8-14-15(11-13)22-12-21-14/h4-11,17H,12H2,1-3H3/b9-7+
InChIKey
DEIHEYNJFZMJEL-VQHVLOKHSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.10822 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11550 180.2
[M+Na]+ 367.09744 189.8
[M+NH4]+ 362.14204 187.4
[M+K]+ 383.07138 186.9
[M-H]- 343.10094 184.5
[M+Na-2H]- 365.08289 183.0
[M]+ 344.10767 183.2
[M]- 344.10877 183.2
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.