CID 6450685

2-(2-(1,3-benzodioxol-5-yl)ethenyl)-4-(4-fluorophenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H14FNO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=C(S3)CC(=O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H14FNO4S/c21-14-5-3-13(4-6-14)20-17(10-19(23)24)27-18(22-20)8-2-12-1-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,23,24)/b8-2+
InChIKey
ZIZWMMWYQTZBNZ-KRXBUXKQSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.06274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.07002 187.6
[M+Na]+ 406.05196 197.3
[M-H]- 382.05546 197.0
[M+NH4]+ 401.09656 200.1
[M+K]+ 422.02590 193.6
[M+H-H2O]+ 366.06000 181.1
[M+HCOO]- 428.06094 201.5
[M+CH3COO]- 442.07659 198.5
[M+Na-2H]- 404.03741 185.4
[M]+ 383.06219 192.2
[M]- 383.06329 192.2
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.