CID 389499

Nsc685785

Structural Information

Molecular Formula
C11H12ClN3O2
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2CCO)Cl
InChI
InChI=1S/C11H12ClN3O2/c12-9-3-1-8(2-4-9)7-10-13-14-11(17)15(10)5-6-16/h1-4,16H,5-7H2,(H,14,17)
InChIKey
KGZUCGBHJFXKIX-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.0618 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06908 153.5
[M+Na]+ 276.05102 164.0
[M-H]- 252.05452 154.1
[M+NH4]+ 271.09562 168.0
[M+K]+ 292.02496 157.6
[M+H-H2O]+ 236.05906 145.5
[M+HCOO]- 298.06000 168.4
[M+CH3COO]- 312.07565 186.6
[M+Na-2H]- 274.03647 156.8
[M]+ 253.06125 155.2
[M]- 253.06235 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.