CID 5870327

331460-82-3

Structural Information

Molecular Formula
C17H14O6S
SMILES
CS(=O)(=O)OC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H14O6S/c1-24(19,20)23-14-6-4-13(5-7-14)15(18)8-2-12-3-9-16-17(10-12)22-11-21-16/h2-10H,11H2,1H3/b8-2+
InChIKey
NIRAUKLDARHTRI-KRXBUXKQSA-N
Compound name
[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05112 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05840 176.5
[M+Na]+ 369.04034 185.1
[M-H]- 345.04384 186.0
[M+NH4]+ 364.08494 190.3
[M+K]+ 385.01428 184.0
[M+H-H2O]+ 329.04838 170.9
[M+HCOO]- 391.04932 192.1
[M+CH3COO]- 405.06497 205.5
[M+Na-2H]- 367.02579 180.7
[M]+ 346.05057 183.8
[M]- 346.05167 183.8
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.