CID 737272

5-(benzylsulfanyl)-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C9H10N4S
SMILES
C1=CC=C(C=C1)CSC2=NNC(=N2)N
InChI
InChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
NQJATJCXKYZVEL-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-1H-1,2,4-triazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1318
Patents

206.06262 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 141.3
[M+Na]+ 229.051838 150.8
[M-H]- 205.055344 143.1
[M+NH4]+ 224.096443 157.7
[M+K]+ 245.025778 145.5
[M+H-H2O]+ 189.059880 133.4
[M+HCOO]- 251.060821 158.3
[M+CH3COO]- 265.076471 153.4
[M+Na-2H]- 227.037286 144.6
[M]+ 206.06207142 140.3
[M]- 206.06316858 140.3
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