CID 11452074

3-[2-(4-bromoanilino)ethyl]-4-(p-tolyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H17BrN4S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CCNC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H17BrN4S/c1-12-2-8-15(9-3-12)22-16(20-21-17(22)23)10-11-19-14-6-4-13(18)5-7-14/h2-9,19H,10-11H2,1H3,(H,21,23)
InChIKey
GAZRYQJJTUSMTR-UHFFFAOYSA-N
Compound name
3-[2-(4-bromoanilino)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.03574 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.043016 172.0
[M+Na]+ 411.024958 185.0
[M-H]- 387.028464 180.2
[M+NH4]+ 406.069563 185.8
[M+K]+ 426.998898 169.2
[M+H-H2O]+ 371.033000 170.1
[M+HCOO]- 433.033941 186.8
[M+CH3COO]- 447.049591 184.5
[M+Na-2H]- 409.010406 174.8
[M]+ 388.03519142 191.5
[M]- 388.03628858 191.5
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.