CID 23725675

Schembl5318101

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC3=NC=C(O3)C4=CC=C(C=C4)S(=O)(=O)C)C=N1
InChI
InChI=1S/C22H22N4O5S/c1-22(2,3)31-21(27)26-18-10-7-16(11-15(18)12-24-26)25-20-23-13-19(30-20)14-5-8-17(9-6-14)32(4,28)29/h5-13H,1-4H3,(H,23,25)
InChIKey
AZPGNNMHOFRVJX-UHFFFAOYSA-N
Compound name
tert-butyl 5-[[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.1311 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 209.4
[M+Na]+ 477.12032 219.2
[M-H]- 453.12382 219.3
[M+NH4]+ 472.16492 217.9
[M+K]+ 493.09426 216.4
[M+H-H2O]+ 437.12836 202.0
[M+HCOO]- 499.12930 224.0
[M+CH3COO]- 513.14495 228.7
[M+Na-2H]- 475.10577 211.9
[M]+ 454.13055 218.8
[M]- 454.13165 218.8
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.