CID 449035

Niraxostat

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N
InChI
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKey
AETHRPHBGJAIBT-UHFFFAOYSA-N
Compound name
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

192
Patents

299.12698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 172.2
[M+Na]+ 322.11620 181.6
[M-H]- 298.11970 174.0
[M+NH4]+ 317.16080 184.1
[M+K]+ 338.09014 177.5
[M+H-H2O]+ 282.12424 157.2
[M+HCOO]- 344.12518 187.1
[M+CH3COO]- 358.14083 211.4
[M+Na-2H]- 320.10165 173.2
[M]+ 299.12643 169.4
[M]- 299.12753 169.4
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.