CID 3077629

4-((((4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)azo)-2-furanylmethylene)amino)benzoic acid

Structural Information

Molecular Formula
C14H9N5O3S2
SMILES
C1=COC(=C1)C(=NC2=CC=C(C=C2)C(=O)O)N=NC3=NNC(=S)S3
InChI
InChI=1S/C14H9N5O3S2/c20-12(21)8-3-5-9(6-4-8)15-11(10-2-1-7-22-10)16-17-13-18-19-14(23)24-13/h1-7H,(H,19,23)(H,20,21)
InChIKey
HITIOSLLIOOTLC-UHFFFAOYSA-N
Compound name
4-[[furan-2-yl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)diazenyl]methylidene]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.01468 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02196 177.3
[M+Na]+ 382.00390 187.2
[M+NH4]+ 377.04850 183.0
[M+K]+ 397.97784 182.5
[M-H]- 358.00740 183.0
[M+Na-2H]- 379.98935 184.3
[M]+ 359.01413 180.8
[M]- 359.01523 180.8
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.