CID 389500

Nsc685786

Structural Information

Molecular Formula
C11H12N4O4
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2CCO)[N+](=O)[O-]
InChI
InChI=1S/C11H12N4O4/c16-6-5-14-10(12-13-11(14)17)7-8-1-3-9(4-2-8)15(18)19/h1-4,16H,5-7H2,(H,13,17)
InChIKey
GDFFTURJILHSKS-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.08585 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09313 155.2
[M+Na]+ 287.07507 163.0
[M-H]- 263.07857 156.4
[M+NH4]+ 282.11967 167.2
[M+K]+ 303.04901 154.5
[M+H-H2O]+ 247.08311 151.0
[M+HCOO]- 309.08405 176.0
[M+CH3COO]- 323.09970 184.0
[M+Na-2H]- 285.06052 161.5
[M]+ 264.08530 153.4
[M]- 264.08640 153.4
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.