CID 3038634

41735-54-0

Structural Information

Molecular Formula
C6H3ClN4O3
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=N2)Cl
InChI
InChI=1S/C6H3ClN4O3/c7-6-8-5(9-10-6)3-1-2-4(14-3)11(12)13/h1-2H,(H,8,9,10)
InChIKey
OSDQSYYCUATBDU-UHFFFAOYSA-N
Compound name
5-chloro-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.98936 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99664 138.7
[M+Na]+ 236.97858 149.1
[M-H]- 212.98208 142.1
[M+NH4]+ 232.02318 154.5
[M+K]+ 252.95252 142.6
[M+H-H2O]+ 196.98662 135.8
[M+HCOO]- 258.98756 158.5
[M+CH3COO]- 273.00321 173.3
[M+Na-2H]- 234.96403 146.6
[M]+ 213.98881 140.3
[M]- 213.98991 140.3
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.