CID 2287175

3-(5-{(z)-[2,4-dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

Structural Information

Molecular Formula
C18H11NO5S
SMILES
C#CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O)/SC1=O
InChI
InChI=1S/C18H11NO5S/c1-2-8-19-16(20)15(25-18(19)23)10-13-6-7-14(24-13)11-4-3-5-12(9-11)17(21)22/h1,3-7,9-10H,8H2,(H,21,22)/b15-10-
InChIKey
UIHIWXBPQAISNF-GDNBJRDFSA-N
Compound name
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

353.0358 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04308 188.0
[M+Na]+ 376.02502 199.9
[M-H]- 352.02852 194.4
[M+NH4]+ 371.06962 200.1
[M+K]+ 391.99896 193.5
[M+H-H2O]+ 336.03306 175.6
[M+HCOO]- 398.03400 198.1
[M+CH3COO]- 412.04965 211.9
[M+Na-2H]- 374.01047 181.9
[M]+ 353.03525 185.6
[M]- 353.03635 185.6
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

patents stripe