CID 9574950

Nsc680862

Structural Information

Molecular Formula
C11H11ClN4O
SMILES
CCC1=NNC(=O)N1/N=C/C2=CC=CC=C2Cl
InChI
InChI=1S/C11H11ClN4O/c1-2-10-14-15-11(17)16(10)13-7-8-5-3-4-6-9(8)12/h3-7H,2H2,1H3,(H,15,17)/b13-7+
InChIKey
WVODHJCZZFEZTR-NTUHNPAUSA-N
Compound name
4-[(E)-(2-chlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.06213 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06941 154.0
[M+Na]+ 273.05135 165.0
[M-H]- 249.05485 157.3
[M+NH4]+ 268.09595 169.8
[M+K]+ 289.02529 159.0
[M+H-H2O]+ 233.05939 145.2
[M+HCOO]- 295.06033 173.0
[M+CH3COO]- 309.07598 192.9
[M+Na-2H]- 271.03680 158.6
[M]+ 250.06158 156.5
[M]- 250.06268 156.5
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.