CID 11185988

3-(2-anilinoethyl)-4-(p-tolyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H18N4S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CCNC3=CC=CC=C3
InChI
InChI=1S/C17H18N4S/c1-13-7-9-15(10-8-13)21-16(19-20-17(21)22)11-12-18-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,20,22)
InChIKey
LHEXMFXUJKGUAM-UHFFFAOYSA-N
Compound name
3-(2-anilinoethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13248 171.1
[M+Na]+ 333.11442 180.5
[M-H]- 309.11792 176.4
[M+NH4]+ 328.15902 183.5
[M+K]+ 349.08836 172.2
[M+H-H2O]+ 293.12246 161.8
[M+HCOO]- 355.12340 187.7
[M+CH3COO]- 369.13905 181.6
[M+Na-2H]- 331.09987 172.4
[M]+ 310.12465 171.4
[M]- 310.12575 171.4
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.