CID 7537470

3-(chloromethyl)-1-methyl-1h-indazole

Structural Information

Molecular Formula
C9H9ClN2
SMILES
CN1C2=CC=CC=C2C(=N1)CCl
InChI
InChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3
InChIKey
LYLGQIOTMAQQEB-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-methylindazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

180.04543 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052706 134.3
[M+Na]+ 203.034648 146.9
[M-H]- 179.038154 136.8
[M+NH4]+ 198.079253 156.0
[M+K]+ 219.008588 142.1
[M+H-H2O]+ 163.042690 128.0
[M+HCOO]- 225.043631 153.6
[M+CH3COO]- 239.059281 149.0
[M+Na-2H]- 201.020096 142.0
[M]+ 180.04488142 138.8
[M]- 180.04597858 138.8
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