CID 135630613

613248-43-4

Structural Information

Molecular Formula
C14H11N5O2S
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C14H11N5O2S/c20-11-5-4-9(7-12(11)21)8-16-19-13(17-18-14(19)22)10-3-1-2-6-15-10/h1-8,20-21H,(H,18,22)/b16-8+
InChIKey
IWRZAMJMJLIERK-LZYBPNLTSA-N
Compound name
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

313.06335 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07063 169.9
[M+Na]+ 336.05257 180.9
[M-H]- 312.05607 173.6
[M+NH4]+ 331.09717 180.1
[M+K]+ 352.02651 172.7
[M+H-H2O]+ 296.06061 160.9
[M+HCOO]- 358.06155 185.2
[M+CH3COO]- 372.07720 180.2
[M+Na-2H]- 334.03802 171.7
[M]+ 313.06280 170.2
[M]- 313.06390 170.2
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

patents stripe