CID 3038635

41735-55-1

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
CN1C(=NN=C1SC)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O3S/c1-11-7(9-10-8(11)16-2)5-3-4-6(15-5)12(13)14/h3-4H,1-2H3
InChIKey
MJPUUPSABMZSBN-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfanyl-5-(5-nitrofuran-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.03171 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.038986 148.0
[M+Na]+ 263.020928 159.4
[M-H]- 239.024434 154.0
[M+NH4]+ 258.065533 164.2
[M+K]+ 278.994868 153.9
[M+H-H2O]+ 223.028970 145.5
[M+HCOO]- 285.029911 168.8
[M+CH3COO]- 299.045561 183.1
[M+Na-2H]- 261.006376 152.3
[M]+ 240.03116142 152.6
[M]- 240.03225858 152.6
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.