CID 103613887

En300-1984550

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CN1C=CC(=N1)C(=O)CCl
InChI
InChI=1S/C6H7ClN2O/c1-9-3-2-5(8-9)6(10)4-7/h2-3H,4H2,1H3
InChIKey
OTPPRVYHHRLLFU-UHFFFAOYSA-N
Compound name
2-chloro-1-(1-methylpyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.02469 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03197 128.9
[M+Na]+ 181.01391 139.2
[M-H]- 157.01741 130.1
[M+NH4]+ 176.05851 149.9
[M+K]+ 196.98785 136.5
[M+H-H2O]+ 141.02195 122.8
[M+HCOO]- 203.02289 147.3
[M+CH3COO]- 217.03854 174.7
[M+Na-2H]- 178.99936 133.8
[M]+ 158.02414 131.6
[M]- 158.02524 131.6
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.