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]+ 389.04302 172.0
[M+Na]+ 411.02496 185.0
[M-H]- 387.02846 180.2
[M+NH4]+ 406.06956 185.8
[M+K]+ 426.99890 169.2
[M+H-H2O]+ 371.03300 170.1
[M+HCOO]- 433.03394 186.8
[M+CH3COO]- 447.04959 184.5
[M+Na-2H]- 409.01041 174.8
[M]+ 388.03519 191.5
[M]- 388.03629 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.