CID 21048660

3-ethynyl-1h-indazole

Structural Information

Molecular Formula
C9H6N2
SMILES
C#CC1=C2C=CC=CC2=NN1
InChI
InChI=1S/C9H6N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h1,3-6H,(H,10,11)
InChIKey
STLQPRMPQKRVMW-UHFFFAOYSA-N
Compound name
3-ethynyl-2H-indazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

142.0531 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.06038 129.7
[M+Na]+ 165.04232 142.4
[M-H]- 141.04582 128.6
[M+NH4]+ 160.08692 148.3
[M+K]+ 181.01626 135.9
[M+H-H2O]+ 125.05036 116.6
[M+HCOO]- 187.05130 146.2
[M+CH3COO]- 201.06695 141.7
[M+Na-2H]- 163.02777 136.6
[M]+ 142.05255 123.8
[M]- 142.05365 123.8
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