CID 23725676

Schembl5319888

Structural Information

Molecular Formula
C21H19N5O5
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC3=NC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])C=N1
InChI
InChI=1S/C21H19N5O5/c1-21(2,3)31-20(27)25-17-8-7-15(9-14(17)11-23-25)24-19-22-12-18(30-19)13-5-4-6-16(10-13)26(28)29/h4-12H,1-3H3,(H,22,24)
InChIKey
IHTPFZOTQWKJNK-UHFFFAOYSA-N
Compound name
tert-butyl 5-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]amino]indazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

421.1386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14588 196.8
[M+Na]+ 444.12782 203.1
[M-H]- 420.13132 206.3
[M+NH4]+ 439.17242 204.4
[M+K]+ 460.10176 196.6
[M+H-H2O]+ 404.13586 191.5
[M+HCOO]- 466.13680 217.6
[M+CH3COO]- 480.15245 220.1
[M+Na-2H]- 442.11327 203.7
[M]+ 421.13805 200.4
[M]- 421.13915 200.4
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.