CID 5273661

3-(2-fluoro-6-nitro-benzylsulfanyl)-4h-[1,2,4]triazole

Structural Information

Molecular Formula
C9H7FN4O2S
SMILES
C1=CC(=C(C(=C1)F)CSC2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C9H7FN4O2S/c10-7-2-1-3-8(14(15)16)6(7)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13)
InChIKey
PWHMQDRMGJKPEI-UHFFFAOYSA-N
Compound name
5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.02737 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03465 147.9
[M+Na]+ 277.01659 156.7
[M-H]- 253.02009 149.2
[M+NH4]+ 272.06119 161.7
[M+K]+ 292.99053 147.7
[M+H-H2O]+ 237.02463 143.5
[M+HCOO]- 299.02557 164.4
[M+CH3COO]- 313.04122 182.6
[M+Na-2H]- 275.00204 152.6
[M]+ 254.02682 145.7
[M]- 254.02792 145.7
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

No patent data available for this compound.