CID 62503304

Akos011793028

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]+ 220.09030 147.3
[M+Na]+ 242.07224 157.5
[M-H]- 218.07574 148.3
[M+NH4]+ 237.11684 163.3
[M+K]+ 258.04618 150.8
[M+H-H2O]+ 202.08028 140.0
[M+HCOO]- 264.08122 161.9
[M+CH3COO]- 278.09687 159.0
[M+Na-2H]- 240.05769 148.6
[M]+ 219.08247 146.5
[M]- 219.08357 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.