CID 24748573

Silmitasertib

Structural Information

Molecular Formula
C19H12ClN3O2
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
InChI
InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKey
MUOKSQABCJCOPU-UHFFFAOYSA-N
Compound name
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

192
References

628
Patents

349.0618 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06908 177.3
[M+Na]+ 372.05102 188.1
[M-H]- 348.05452 182.3
[M+NH4]+ 367.09562 189.4
[M+K]+ 388.02496 180.2
[M+H-H2O]+ 332.05906 167.7
[M+HCOO]- 394.06000 192.4
[M+CH3COO]- 408.07565 187.8
[M+Na-2H]- 370.03647 185.7
[M]+ 349.06125 180.9
[M]- 349.06235 180.9
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