CID 767235

4-amino-5-benzyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C9H10N4S
SMILES
C1=CC=C(C=C1)CC2=NNC(=S)N2N
InChI
InChI=1S/C9H10N4S/c10-13-8(11-12-9(13)14)6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
InChIKey
BQNXPJGHKISKRZ-UHFFFAOYSA-N
Compound name
4-amino-3-benzyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

206.06262 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06990 142.3
[M+Na]+ 229.05184 152.8
[M-H]- 205.05534 144.4
[M+NH4]+ 224.09644 158.9
[M+K]+ 245.02578 146.9
[M+H-H2O]+ 189.05988 134.7
[M+HCOO]- 251.06082 159.3
[M+CH3COO]- 265.07647 154.6
[M+Na-2H]- 227.03729 144.6
[M]+ 206.06207 140.9
[M]- 206.06317 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe