CID 3164931

1-methyl-1h-pyrazole-4-carbonyl chloride

Structural Information

Molecular Formula
C5H5ClN2O
SMILES
CN1C=C(C=N1)C(=O)Cl
InChI
InChI=1S/C5H5ClN2O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3
InChIKey
QLBBQLJPRXPVOS-UHFFFAOYSA-N
Compound name
1-methylpyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

321
Patents

144.00903 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.016306 124.2
[M+Na]+ 166.998248 134.9
[M-H]- 143.001754 125.5
[M+NH4]+ 162.042853 145.7
[M+K]+ 182.972188 132.5
[M+H-H2O]+ 127.006290 118.3
[M+HCOO]- 189.007231 142.9
[M+CH3COO]- 203.022881 171.7
[M+Na-2H]- 164.983696 129.7
[M]+ 144.00848142 126.5
[M]- 144.00957858 126.5
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