CID 3087634

Brn 5969601

Structural Information

Molecular Formula
C11H13ClN4OS
SMILES
CC1=C(C=CC(=C1)Cl)OC(C)C2=NNC(=S)N2N
InChI
InChI=1S/C11H13ClN4OS/c1-6-5-8(12)3-4-9(6)17-7(2)10-14-15-11(18)16(10)13/h3-5,7H,13H2,1-2H3,(H,15,18)
InChIKey
BIMWGXNAMCQIOA-UHFFFAOYSA-N
Compound name
4-amino-3-[1-(4-chloro-2-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.04987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05715 161.1
[M+Na]+ 307.03909 172.3
[M-H]- 283.04259 163.5
[M+NH4]+ 302.08369 175.7
[M+K]+ 323.01303 165.5
[M+H-H2O]+ 267.04713 154.1
[M+HCOO]- 329.04807 171.9
[M+CH3COO]- 343.06372 197.1
[M+Na-2H]- 305.02454 159.6
[M]+ 284.04932 163.7
[M]- 284.05042 163.7
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.