CID 508151

Schembl6790566

Structural Information

Molecular Formula
C21H14N2O4S2
SMILES
CC1=CN=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H14N2O4S2/c1-12-2-8-16(22-11-12)17-9-7-15(27-17)10-18-19(24)23(21(28)29-18)14-5-3-13(4-6-14)20(25)26/h2-11H,1H3,(H,25,26)
InChIKey
CLNJVHJDWANXRD-UHFFFAOYSA-N
Compound name
4-[5-[[5-(5-methylpyridin-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

422.0395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.04678 198.9
[M+Na]+ 445.02872 209.4
[M-H]- 421.03222 210.1
[M+NH4]+ 440.07332 209.2
[M+K]+ 461.00266 202.9
[M+H-H2O]+ 405.03676 193.0
[M+HCOO]- 467.03770 208.7
[M+CH3COO]- 481.05335 208.8
[M+Na-2H]- 443.01417 192.2
[M]+ 422.03895 202.4
[M]- 422.04005 202.4
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