CID 6444954

Brn 1019735

Structural Information

Molecular Formula
C14H11NO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=CS3)CC(=O)O
InChI
InChI=1S/C14H11NO4S/c16-14(17)6-10-7-20-13(15-10)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,7H,6,8H2,(H,16,17)/b4-2+
InChIKey
HPIRCMVGPMRQSP-DUXPYHPUSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0409 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04818 163.7
[M+Na]+ 312.03012 172.9
[M-H]- 288.03362 171.0
[M+NH4]+ 307.07472 180.0
[M+K]+ 328.00406 171.2
[M+H-H2O]+ 272.03816 159.0
[M+HCOO]- 334.03910 179.2
[M+CH3COO]- 348.05475 176.1
[M+Na-2H]- 310.01557 164.4
[M]+ 289.04035 168.8
[M]- 289.04145 168.8
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.