CID 135630481

2-(((3-mercapto-5-(2-methoxyphenyl)-4h-1,2,4-triazol-4-yl)imino)methyl)phenol

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CC=C3O
InChI
InChI=1S/C16H14N4O2S/c1-22-14-9-5-3-7-12(14)15-18-19-16(23)20(15)17-10-11-6-2-4-8-13(11)21/h2-10,21H,1H3,(H,19,23)/b17-10+
InChIKey
MZTUZSFCOSNARK-LICLKQGHSA-N
Compound name
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.08374 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 174.2
[M+Na]+ 349.07296 184.7
[M-H]- 325.07646 180.2
[M+NH4]+ 344.11756 185.9
[M+K]+ 365.04690 177.2
[M+H-H2O]+ 309.08100 165.1
[M+HCOO]- 371.08194 191.6
[M+CH3COO]- 385.09759 185.0
[M+Na-2H]- 347.05841 175.4
[M]+ 326.08319 176.5
[M]- 326.08429 176.5
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.