CID 6879116

497921-92-3

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CCN(CC)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OCC
InChI
InChI=1S/C21H25N5OS/c1-4-25(5-2)18-12-10-16(11-13-18)15-22-26-20(23-24-21(26)28)17-8-7-9-19(14-17)27-6-3/h7-15H,4-6H2,1-3H3,(H,24,28)/b22-15+
InChIKey
JTHXZAWQSKPVRH-PXLXIMEGSA-N
Compound name
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17798 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 195.9
[M+Na]+ 418.16720 203.8
[M-H]- 394.17070 203.6
[M+NH4]+ 413.21180 205.7
[M+K]+ 434.14114 196.8
[M+H-H2O]+ 378.17524 184.9
[M+HCOO]- 440.17618 214.2
[M+CH3COO]- 454.19183 227.8
[M+Na-2H]- 416.15265 195.2
[M]+ 395.17743 200.7
[M]- 395.17853 200.7
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.