CID 508099

Schembl6790880

Structural Information

Molecular Formula
C19H17NO4S2
SMILES
CC1=CC(=CC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)C
InChI
InChI=1S/C19H17NO4S2/c1-11-7-12(2)9-13(8-11)15-4-3-14(24-15)10-16-18(23)20(19(25)26-16)6-5-17(21)22/h3-4,7-10H,5-6H2,1-2H3,(H,21,22)
InChIKey
VJRWEBRXOWCLBJ-UHFFFAOYSA-N
Compound name
3-[5-[[5-(3,5-dimethylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

387.0599 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06718 190.8
[M+Na]+ 410.04912 200.5
[M-H]- 386.05262 199.8
[M+NH4]+ 405.09372 204.3
[M+K]+ 426.02306 194.7
[M+H-H2O]+ 370.05716 186.1
[M+HCOO]- 432.05810 200.7
[M+CH3COO]- 446.07375 214.2
[M+Na-2H]- 408.03457 183.4
[M]+ 387.05935 195.6
[M]- 387.06045 195.6
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