CID 28412333

5-fluoro-2-(1h-1,2,4-triazol-5-ylsulfanyl)aniline

Structural Information

Molecular Formula
C8H7FN4S
SMILES
C1=CC(=C(C=C1F)N)SC2=NC=NN2
InChI
InChI=1S/C8H7FN4S/c9-5-1-2-7(6(10)3-5)14-8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKey
SSVGDMGVVWJTJJ-UHFFFAOYSA-N
Compound name
5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03755 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04483 139.4
[M+Na]+ 233.02677 150.1
[M-H]- 209.03027 140.2
[M+NH4]+ 228.07137 155.7
[M+K]+ 249.00071 144.5
[M+H-H2O]+ 193.03481 130.9
[M+HCOO]- 255.03575 155.6
[M+CH3COO]- 269.05140 151.6
[M+Na-2H]- 231.01222 141.8
[M]+ 210.03700 137.4
[M]- 210.03810 137.4
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.