CID 165995309

7-{[(tert-butoxy)carbonyl]amino}-4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)NC1CCCC2=C1NN=C2C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)14-8-6-4-5-7-9(8)15-16-10(7)11(17)18/h8H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKey
ZKARWCMPLSVOFX-UHFFFAOYSA-N
Compound name
7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.13754 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.144816 165.3
[M+Na]+ 304.126758 170.5
[M-H]- 280.130264 164.3
[M+NH4]+ 299.171363 179.7
[M+K]+ 320.100698 168.3
[M+H-H2O]+ 264.134800 158.9
[M+HCOO]- 326.135741 179.3
[M+CH3COO]- 340.151391 196.2
[M+Na-2H]- 302.112206 167.3
[M]+ 281.13699142 163.1
[M]- 281.13808858 163.1
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.