CID 6878568

4-{[(e)-(2,5-dimethoxyphenyl)methylidene]amino}-5-(3-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C18H18N4O2S/c1-12-5-4-6-13(9-12)17-20-21-18(25)22(17)19-11-14-10-15(23-2)7-8-16(14)24-3/h4-11H,1-3H3,(H,21,25)/b19-11+
InChIKey
PJAQJKFQDAIHKP-YBFXNURJSA-N
Compound name
4-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 183.5
[M+Na]+ 377.10427 194.3
[M-H]- 353.10777 190.8
[M+NH4]+ 372.14887 195.0
[M+K]+ 393.07821 187.2
[M+H-H2O]+ 337.11231 173.8
[M+HCOO]- 399.11325 201.6
[M+CH3COO]- 413.12890 194.4
[M+Na-2H]- 375.08972 183.3
[M]+ 354.11450 188.6
[M]- 354.11560 188.6
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.