CID 3087631

115398-68-0

Structural Information

Molecular Formula
C10H12N4OS
SMILES
CC(C1=NNC(=S)N1N)OC2=CC=CC=C2
InChI
InChI=1S/C10H12N4OS/c1-7(9-12-13-10(16)14(9)11)15-8-5-3-2-4-6-8/h2-7H,11H2,1H3,(H,13,16)
InChIKey
ACNBOAQRPFNDAP-UHFFFAOYSA-N
Compound name
4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07318 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.080456 150.2
[M+Na]+ 259.062398 159.7
[M-H]- 235.065904 152.3
[M+NH4]+ 254.107003 165.4
[M+K]+ 275.036338 154.6
[M+H-H2O]+ 219.070440 142.4
[M+HCOO]- 281.071381 166.1
[M+CH3COO]- 295.087031 161.8
[M+Na-2H]- 257.047846 151.2
[M]+ 236.07263142 150.0
[M]- 236.07372858 150.0
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.