CID 135716722

624725-19-5

Structural Information

Molecular Formula
C17H17N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H17N5O3S/c1-2-25-13-6-4-12(5-7-13)16-19-20-17(26)22(16)21-18-10-11-3-8-14(23)15(24)9-11/h3-10,21,23-24H,2H2,1H3,(H,20,26)/b18-10+
InChIKey
VSKRKPCLCYKZOY-VCHYOVAHSA-N
Compound name
4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11250 184.1
[M+Na]+ 394.09444 193.0
[M-H]- 370.09794 188.8
[M+NH4]+ 389.13904 192.9
[M+K]+ 410.06838 185.2
[M+H-H2O]+ 354.10248 174.8
[M+HCOO]- 416.10342 200.7
[M+CH3COO]- 430.11907 214.3
[M+Na-2H]- 392.07989 185.1
[M]+ 371.10467 185.9
[M]- 371.10577 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.