CID 113895

Einecs 264-481-0

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
2
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 199.9
[M+Na]+ 447.04437 208.9
[M-H]- 423.04787 207.7
[M+NH4]+ 442.08897 211.1
[M+K]+ 463.01831 202.2
[M+H-H2O]+ 407.05241 194.7
[M+HCOO]- 469.05335 206.9
[M+CH3COO]- 483.06900 208.6
[M+Na-2H]- 445.02982 194.0
[M]+ 424.05460 202.5
[M]- 424.05570 202.5
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.