CID 491734

5-methyl-2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1h-indole

Structural Information

Molecular Formula
C24H20N4S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN=C(N4C5=CC=CC=C5)SC
InChI
InChI=1S/C24H20N4S/c1-16-13-14-20-19(15-16)21(17-9-5-3-6-10-17)22(25-20)23-26-27-24(29-2)28(23)18-11-7-4-8-12-18/h3-15,25H,1-2H3
InChIKey
STRAAXAZXIOCOG-UHFFFAOYSA-N
Compound name
5-methyl-2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.14087 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14815 195.2
[M+Na]+ 419.13009 207.7
[M-H]- 395.13359 204.7
[M+NH4]+ 414.17469 206.1
[M+K]+ 435.10403 198.0
[M+H-H2O]+ 379.13813 185.6
[M+HCOO]- 441.13907 210.5
[M+CH3COO]- 455.15472 205.5
[M+Na-2H]- 417.11554 193.6
[M]+ 396.14032 199.3
[M]- 396.14142 199.3
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.