CID 491763

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

Structural Information

Molecular Formula
C26H25N5OS
SMILES
CN(C)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)OC)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H25N5OS/c1-29(2)17-30-26(33)31(19-12-8-5-9-13-19)25(28-30)24-23(18-10-6-4-7-11-18)21-16-20(32-3)14-15-22(21)27-24/h4-16,27H,17H2,1-3H3
InChIKey
ZHSLIAFJQSAXLR-UHFFFAOYSA-N
Compound name
2-[(dimethylamino)methyl]-5-(5-methoxy-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

455.17798 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18526 210.6
[M+Na]+ 478.16720 221.7
[M-H]- 454.17070 221.5
[M+NH4]+ 473.21180 219.3
[M+K]+ 494.14114 213.1
[M+H-H2O]+ 438.17524 200.4
[M+HCOO]- 500.17618 226.7
[M+CH3COO]- 514.19183 219.9
[M+Na-2H]- 476.15265 208.0
[M]+ 455.17743 216.9
[M]- 455.17853 216.9
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.