CID 3041671

2,4-dihydro-4-(4-bromophenyl)-5-((2-methyl-1h-indol-3-yl)methyl)-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C18H15BrN4S
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H15BrN4S/c1-11-15(14-4-2-3-5-16(14)20-11)10-17-21-22-18(24)23(17)13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24)
InChIKey
XWROEPWYPUSRKR-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.02008 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.02736 176.6
[M+Na]+ 421.00930 193.0
[M-H]- 397.01280 184.9
[M+NH4]+ 416.05390 191.8
[M+K]+ 436.98324 177.4
[M+H-H2O]+ 381.01734 176.7
[M+HCOO]- 443.01828 190.1
[M+CH3COO]- 457.03393 189.8
[M+Na-2H]- 418.99475 177.8
[M]+ 398.01953 197.7
[M]- 398.02063 197.7
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.