CID 3041664

Brn 4545579

Structural Information

Molecular Formula
C19H18N4S
SMILES
CC1=CC(=CC=C1)N2C(=NNC2=S)CC3=C(NC4=CC=CC=C43)C
InChI
InChI=1S/C19H18N4S/c1-12-6-5-7-14(10-12)23-18(21-22-19(23)24)11-16-13(2)20-17-9-4-3-8-15(16)17/h3-10,20H,11H2,1-2H3,(H,22,24)
InChIKey
VUCPLMJTQLWKAM-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1H-indol-3-yl)methyl]-4-(3-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 179.2
[M+Na]+ 357.11442 192.5
[M-H]- 333.11792 184.6
[M+NH4]+ 352.15902 192.6
[M+K]+ 373.08836 183.0
[M+H-H2O]+ 317.12246 171.4
[M+HCOO]- 379.12340 193.6
[M+CH3COO]- 393.13905 190.1
[M+Na-2H]- 355.09987 177.5
[M]+ 334.12465 182.0
[M]- 334.12575 182.0
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.