CID 51039100

Tigulixostat

Structural Information

Molecular Formula
C16H14N4O2
SMILES
CC(C)N1C=C(C2=C1C=CC(=C2)N3C=C(C=N3)C(=O)O)C#N
InChI
InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)
InChIKey
JLQQRYOWGCIMMZ-UHFFFAOYSA-N
Compound name
1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

175
Patents

294.11166 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 169.9
[M+Na]+ 317.10088 181.5
[M-H]- 293.10438 171.6
[M+NH4]+ 312.14548 183.1
[M+K]+ 333.07482 175.2
[M+H-H2O]+ 277.10892 154.4
[M+HCOO]- 339.10986 185.5
[M+CH3COO]- 353.12551 179.4
[M+Na-2H]- 315.08633 169.1
[M]+ 294.11111 167.5
[M]- 294.11221 167.5
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