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]+ 311.132476 171.1
[M+Na]+ 333.114418 180.5
[M-H]- 309.117924 176.4
[M+NH4]+ 328.159023 183.5
[M+K]+ 349.088358 172.2
[M+H-H2O]+ 293.122460 161.8
[M+HCOO]- 355.123401 187.7
[M+CH3COO]- 369.139051 181.6
[M+Na-2H]- 331.099866 172.4
[M]+ 310.12465142 171.4
[M]- 310.12574858 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.