CID 162345074

Ns00133349

Structural Information

Molecular Formula
C11H11ClN2O4
SMILES
C1=CC=C(C(=C1)N2C(=O)C(=C(N2CO)CO)Cl)O
InChI
InChI=1S/C11H11ClN2O4/c12-10-8(5-15)13(6-16)14(11(10)18)7-3-1-2-4-9(7)17/h1-4,15-17H,5-6H2
InChIKey
CSVOBPYEEUOHHO-UHFFFAOYSA-N
Compound name
4-chloro-1,5-bis(hydroxymethyl)-2-(2-hydroxyphenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.04074 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.048016 154.6
[M+Na]+ 293.029958 166.2
[M-H]- 269.033464 156.3
[M+NH4]+ 288.074563 169.7
[M+K]+ 309.003898 160.4
[M+H-H2O]+ 253.038000 148.4
[M+HCOO]- 315.038941 169.9
[M+CH3COO]- 329.054591 188.3
[M+Na-2H]- 291.015406 156.4
[M]+ 270.04019142 157.8
[M]- 270.04128858 157.8
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.