CID 3041669

Brn 5623306

Structural Information

Molecular Formula
C19H18N4OS
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3C4=CC=C(C=C4)OC
InChI
InChI=1S/C19H18N4OS/c1-12-16(15-5-3-4-6-17(15)20-12)11-18-21-22-19(25)23(18)13-7-9-14(24-2)10-8-13/h3-10,20H,11H2,1-2H3,(H,22,25)
InChIKey
DHDXMCCDFWQKGM-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

350.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12740 182.4
[M+Na]+ 373.10934 198.1
[M+NH4]+ 368.15394 189.6
[M+K]+ 389.08328 191.7
[M-H]- 349.11284 186.3
[M+Na-2H]- 371.09479 189.8
[M]+ 350.11957 186.3
[M]- 350.12067 186.3
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.