CID 113895

63815-90-7

Structural Information

Molecular Formula
C21H16N2O4S2
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3OC2=CC=C4C(=O)N(C(=S)S4)CC(=O)O
InChI
InChI=1S/C21H16N2O4S2/c24-19(25)13-23-20(26)17(29-21(23)28)10-11-18-22(12-14-6-2-1-3-7-14)15-8-4-5-9-16(15)27-18/h1-11H,12-13H2,(H,24,25)
InChIKey
DQAIDCLYYZYFRB-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-benzyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.05515 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06243 197.7
[M+Na]+ 447.04437 208.3
[M+NH4]+ 442.08897 203.6
[M+K]+ 463.01831 201.9
[M-H]- 423.04787 201.5
[M+Na-2H]- 445.02982 200.0
[M]+ 424.05460 201.0
[M]- 424.05570 201.0
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.