CID 16428317

478256-16-5

Structural Information

Molecular Formula
C15H15N5S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CN3C
InChI
InChI=1S/C15H15N5S/c1-11-5-3-6-12(9-11)14-17-18-15(21)20(14)16-10-13-7-4-8-19(13)2/h3-10H,1-2H3,(H,18,21)/b16-10+
InChIKey
IXESHALOQCNNRU-MHWRWJLKSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.10483 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11211 168.2
[M+Na]+ 320.09405 181.3
[M-H]- 296.09755 175.4
[M+NH4]+ 315.13865 183.0
[M+K]+ 336.06799 174.1
[M+H-H2O]+ 280.10209 159.4
[M+HCOO]- 342.10303 188.1
[M+CH3COO]- 356.11868 180.8
[M+Na-2H]- 318.07950 167.8
[M]+ 297.10428 172.3
[M]- 297.10538 172.3
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.