CID 3240332

5-tert-butyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC(C)(C)C1CCC2=C(C1)C(=NN2)C(=O)O
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)7-4-5-9-8(6-7)10(11(15)16)14-13-9/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
SUXLFEALYPIVJT-UHFFFAOYSA-N
Compound name
5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

136
Patents

222.13683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 153.6
[M+Na]+ 245.126048 160.4
[M-H]- 221.129554 152.6
[M+NH4]+ 240.170653 171.0
[M+K]+ 261.099988 157.1
[M+H-H2O]+ 205.134090 147.8
[M+HCOO]- 267.135031 167.3
[M+CH3COO]- 281.150681 184.8
[M+Na-2H]- 243.111496 156.1
[M]+ 222.13628142 150.4
[M]- 222.13737858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe