CID 491757

2-(dimethylaminomethyl)-5-(5-methyl-3-phenyl-1h-indol-2-yl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C26H25N5S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN(C)C
InChI
InChI=1S/C26H25N5S/c1-18-14-15-22-21(16-18)23(19-10-6-4-7-11-19)24(27-22)25-28-30(17-29(2)3)26(32)31(25)20-12-8-5-9-13-20/h4-16,27H,17H2,1-3H3
InChIKey
LKKWNXCAZAKZNT-UHFFFAOYSA-N
Compound name
2-[(dimethylamino)methyl]-5-(5-methyl-3-phenyl-1H-indol-2-yl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.18307 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.19035 207.7
[M+Na]+ 462.17229 219.3
[M-H]- 438.17579 218.6
[M+NH4]+ 457.21689 217.2
[M+K]+ 478.14623 209.9
[M+H-H2O]+ 422.18033 197.6
[M+HCOO]- 484.18127 223.7
[M+CH3COO]- 498.19692 217.3
[M+Na-2H]- 460.15774 204.9
[M]+ 439.18252 212.8
[M]- 439.18362 212.8
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.