CID 135630399

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

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
CC(C)OC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3O
InChI
InChI=1S/C18H18N4O2S/c1-12(2)24-15-8-5-7-13(10-15)17-20-21-18(25)22(17)19-11-14-6-3-4-9-16(14)23/h3-12,23H,1-2H3,(H,21,25)/b19-11+
InChIKey
UEVFSZKMHGFGNO-YBFXNURJSA-N
Compound name
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11505 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 182.8
[M+Na]+ 377.10427 196.1
[M+NH4]+ 372.14887 188.8
[M+K]+ 393.07821 189.2
[M-H]- 353.10777 186.7
[M+Na-2H]- 375.08972 190.4
[M]+ 354.11450 186.1
[M]- 354.11560 186.1
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.