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]+ 241.03899 148.0
[M+Na]+ 263.02093 159.4
[M-H]- 239.02443 154.0
[M+NH4]+ 258.06553 164.2
[M+K]+ 278.99487 153.9
[M+H-H2O]+ 223.02897 145.5
[M+HCOO]- 285.02991 168.8
[M+CH3COO]- 299.04556 183.1
[M+Na-2H]- 261.00638 152.3
[M]+ 240.03116 152.6
[M]- 240.03226 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.