CID 62503304

5-[2-(4-methylphenyl)ethyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C11H13N3S
SMILES
CC1=CC=C(C=C1)CCC2=NC(=S)NN2
InChI
InChI=1S/C11H13N3S/c1-8-2-4-9(5-3-8)6-7-10-12-11(15)14-13-10/h2-5H,6-7H2,1H3,(H2,12,13,14,15)
InChIKey
CDUYMOFYQQRNEB-UHFFFAOYSA-N
Compound name
5-[2-(4-methylphenyl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08302 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.090296 147.3
[M+Na]+ 242.072238 157.5
[M-H]- 218.075744 148.3
[M+NH4]+ 237.116843 163.3
[M+K]+ 258.046178 150.8
[M+H-H2O]+ 202.080280 140.0
[M+HCOO]- 264.081221 161.9
[M+CH3COO]- 278.096871 159.0
[M+Na-2H]- 240.057686 148.6
[M]+ 219.08247142 146.5
[M]- 219.08356858 146.5
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.