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 184.4
[M+Na]+ 367.09744 191.1
[M-H]- 343.10094 193.6
[M+NH4]+ 362.14204 200.4
[M+K]+ 383.07138 190.4
[M+H-H2O]+ 327.10548 180.3
[M+HCOO]- 389.10642 198.5
[M+CH3COO]- 403.12207 206.6
[M+Na-2H]- 365.08289 184.1
[M]+ 344.10767 190.9
[M]- 344.10877 190.9
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.