CID 23725674

Schembl5320425

Structural Information

Molecular Formula
C21H19BrN4O3
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC3=NC=C(O3)C4=CC=C(C=C4)Br)C=N1
InChI
InChI=1S/C21H19BrN4O3/c1-21(2,3)29-20(27)26-17-9-8-16(10-14(17)11-24-26)25-19-23-12-18(28-19)13-4-6-15(22)7-5-13/h4-12H,1-3H3,(H,23,25)
InChIKey
QSORJDNJDNFDPQ-UHFFFAOYSA-N
Compound name
tert-butyl 5-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.06406 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.07134 201.1
[M+Na]+ 477.05328 212.8
[M-H]- 453.05678 212.5
[M+NH4]+ 472.09788 213.1
[M+K]+ 493.02722 202.6
[M+H-H2O]+ 437.06132 198.7
[M+HCOO]- 499.06226 219.0
[M+CH3COO]- 513.07791 213.0
[M+Na-2H]- 475.03873 204.7
[M]+ 454.06351 224.9
[M]- 454.06461 224.9
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

patents stripe