CID 1324564

Schembl29361837

Structural Information

Molecular Formula
C19H13NO5S
SMILES
CC1=C(C=C(C=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)CC#C
InChI
InChI=1S/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h1,4-7,9-10H,8H2,2H3,(H,22,23)/b16-10-
InChIKey
VSSDKWMQIRMRAY-YBEGLDIGSA-N
Compound name
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

367.05145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05873 191.3
[M+Na]+ 390.04067 203.4
[M-H]- 366.04417 197.8
[M+NH4]+ 385.08527 203.1
[M+K]+ 406.01461 196.9
[M+H-H2O]+ 350.04871 179.1
[M+HCOO]- 412.04965 201.0
[M+CH3COO]- 426.06530 215.7
[M+Na-2H]- 388.02612 184.3
[M]+ 367.05090 189.6
[M]- 367.05200 189.6
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