CID 25332429

3-[3-(methylsulfanyl)-4h-1,2,4-triazol-4-yl]aniline

Structural Information

Molecular Formula
C9H10N4S
SMILES
CSC1=NN=CN1C2=CC=CC(=C2)N
InChI
InChI=1S/C9H10N4S/c1-14-9-12-11-6-13(9)8-4-2-3-7(10)5-8/h2-6H,10H2,1H3
InChIKey
DJVPKYSXTNUDLL-UHFFFAOYSA-N
Compound name
3-(3-methylsulfanyl-1,2,4-triazol-4-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06262 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 142.1
[M+Na]+ 229.051838 152.8
[M-H]- 205.055344 145.5
[M+NH4]+ 224.096443 159.4
[M+K]+ 245.025778 148.4
[M+H-H2O]+ 189.059880 134.1
[M+HCOO]- 251.060821 160.5
[M+CH3COO]- 265.076471 155.1
[M+Na-2H]- 227.037286 144.9
[M]+ 206.06207142 143.2
[M]- 206.06316858 143.2
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.