CID 3041667

Brn 4535586

Structural Information

Molecular Formula
C19H18N4S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CC3=C(NC4=CC=CC=C43)C
InChI
InChI=1S/C19H18N4S/c1-12-7-9-14(10-8-12)23-18(21-22-19(23)24)11-16-13(2)20-17-6-4-3-5-15(16)17/h3-10,20H,11H2,1-2H3,(H,22,24)
InChIKey
ZCAJLBFGHSOZMW-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1H-indol-3-yl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13248 178.8
[M+Na]+ 357.11442 195.1
[M+NH4]+ 352.15902 186.6
[M+K]+ 373.08836 188.1
[M-H]- 333.11792 183.2
[M+Na-2H]- 355.09987 186.7
[M]+ 334.12465 182.9
[M]- 334.12575 182.9
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.