CID 116463

S-triazole, 3-(2-chloroacetamido)-4-methyl-5-(5-nitro-2-furyl)-

Structural Information

Molecular Formula
C9H8ClN5O4
SMILES
CN1C(=NN=C1NC(=O)CCl)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClN5O4/c1-14-8(5-2-3-7(19-5)15(17)18)12-13-9(14)11-6(16)4-10/h2-3H,4H2,1H3,(H,11,13,16)
InChIKey
DRQZUPPVAJVCHK-UHFFFAOYSA-N
Compound name
2-chloro-N-[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0265 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.03378 158.9
[M+Na]+ 308.01572 168.1
[M-H]- 284.01922 163.9
[M+NH4]+ 303.06032 172.4
[M+K]+ 323.98966 162.1
[M+H-H2O]+ 268.02376 155.2
[M+HCOO]- 330.02470 179.6
[M+CH3COO]- 344.04035 192.0
[M+Na-2H]- 306.00117 164.9
[M]+ 285.02595 162.9
[M]- 285.02705 162.9
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.