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 180.8
[M+Na]+ 382.00390 190.9
[M-H]- 358.00740 191.8
[M+NH4]+ 377.04850 193.7
[M+K]+ 397.97784 186.3
[M+H-H2O]+ 342.01194 173.2
[M+HCOO]- 404.01288 199.7
[M+CH3COO]- 418.02853 192.4
[M+Na-2H]- 379.98935 182.4
[M]+ 359.01413 185.9
[M]- 359.01523 185.9
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.