CID 53426124

4-(1h-indazol-3-yl)butan-2-one

Structural Information

Molecular Formula
C11H12N2O
SMILES
CC(=O)CCC1=C2C=CC=CC2=NN1
InChI
InChI=1S/C11H12N2O/c1-8(14)6-7-11-9-4-2-3-5-10(9)12-13-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
CDLAOGKXZIBTLH-UHFFFAOYSA-N
Compound name
4-(2H-indazol-3-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

188.09496 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.102236 140.2
[M+Na]+ 211.084178 149.7
[M-H]- 187.087684 141.1
[M+NH4]+ 206.128783 159.5
[M+K]+ 227.058118 145.7
[M+H-H2O]+ 171.092220 133.2
[M+HCOO]- 233.093161 161.5
[M+CH3COO]- 247.108811 180.4
[M+Na-2H]- 209.069626 146.5
[M]+ 188.09441142 141.4
[M]- 188.09550858 141.4
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

patents stripe