CID 3077628

134895-18-4

Structural Information

Molecular Formula
C20H13N5O4S
SMILES
C1=COC(=C1)C(=NC2=CC=C(C=C2)C(=O)O)N=NC3=CC=C(C=C3)C4=NNC(=S)O4
InChI
InChI=1S/C20H13N5O4S/c26-19(27)13-5-7-14(8-6-13)21-17(16-2-1-11-28-16)23-22-15-9-3-12(4-10-15)18-24-25-20(30)29-18/h1-11H,(H,25,30)(H,26,27)
InChIKey
XUXPQTAEVKCTSH-UHFFFAOYSA-N
Compound name
4-[[furan-2-yl-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]methylidene]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.06882 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07610 198.4
[M+Na]+ 442.05804 207.3
[M-H]- 418.06154 213.5
[M+NH4]+ 437.10264 206.6
[M+K]+ 458.03198 204.2
[M+H-H2O]+ 402.06608 189.3
[M+HCOO]- 464.06702 221.3
[M+CH3COO]- 478.08267 209.4
[M+Na-2H]- 440.04349 200.3
[M]+ 419.06827 204.4
[M]- 419.06937 204.4
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

No patent data available for this compound.