CID 22831863

Refchem:430112

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)C=O)C=N1
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)15-11-5-4-9(8-16)6-10(11)7-14-15/h4-8H,1-3H3
InChIKey
OXWGPXBJKZYTIF-UHFFFAOYSA-N
Compound name
tert-butyl 5-formylindazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

246.10045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 155.3
[M+Na]+ 269.089668 165.9
[M-H]- 245.093174 158.2
[M+NH4]+ 264.134273 173.5
[M+K]+ 285.063608 163.4
[M+H-H2O]+ 229.097710 148.6
[M+HCOO]- 291.098651 176.4
[M+CH3COO]- 305.114301 191.7
[M+Na-2H]- 267.075116 161.3
[M]+ 246.09990142 161.0
[M]- 246.10099858 161.0
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