CID 6880486

497921-80-9

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H18N4O2S/c1-3-24-16-6-4-5-14(11-16)17-20-21-18(25)22(17)19-12-13-7-9-15(23-2)10-8-13/h4-12H,3H2,1-2H3,(H,21,25)/b19-12+
InChIKey
PJDAGGJDWHDQCR-XDHOZWIPSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-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]+ 355.122326 182.8
[M+Na]+ 377.104268 192.8
[M-H]- 353.107774 189.7
[M+NH4]+ 372.148873 194.1
[M+K]+ 393.078208 185.7
[M+H-H2O]+ 337.112310 172.9
[M+HCOO]- 399.113251 201.0
[M+CH3COO]- 413.128901 193.4
[M+Na-2H]- 375.089716 183.4
[M]+ 354.11450142 187.4
[M]- 354.11559858 187.4
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.