CID 3077626

134895-16-2

Structural Information

Molecular Formula
C16H11N5O3S2
SMILES
C1=CC=C(C(=C1)C(=NC2=CC=C(C=C2)C(=O)O)N=NC3=NNC(=S)S3)O
InChI
InChI=1S/C16H11N5O3S2/c22-12-4-2-1-3-11(12)13(18-19-15-20-21-16(25)26-15)17-10-7-5-9(6-8-10)14(23)24/h1-8,22H,(H,21,25)(H,23,24)
InChIKey
NUABUSMHVQLVRM-UHFFFAOYSA-N
Compound name
4-[[(2-hydroxyphenyl)-[(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

385.03033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.03761 184.7
[M+Na]+ 408.01955 192.5
[M-H]- 384.02305 192.3
[M+NH4]+ 403.06415 194.9
[M+K]+ 423.99349 185.2
[M+H-H2O]+ 368.02759 176.0
[M+HCOO]- 430.02853 199.6
[M+CH3COO]- 444.04418 194.0
[M+Na-2H]- 406.00500 186.3
[M]+ 385.02978 186.0
[M]- 385.03088 186.0
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.