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
1
Annotation Hits

27
References

189
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 168.2
[M+Na]+ 322.11620 178.8
[M+NH4]+ 317.16080 170.1
[M+K]+ 338.09014 172.9
[M-H]- 298.11970 161.1
[M+Na-2H]- 320.10165 170.6
[M]+ 299.12643 166.7
[M]- 299.12753 166.7
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

patents stripe