CID 12823254

4-chloro-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7ClN2
SMILES
CC1=NN(C=C1Cl)C
InChI
InChI=1S/C5H7ClN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3
InChIKey
OILOPOQPXXGBIR-UHFFFAOYSA-N
Compound name
4-chloro-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

255
Patents

130.02977 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.037046 121.9
[M+Na]+ 153.018988 133.5
[M-H]- 129.022494 123.4
[M+NH4]+ 148.063593 144.5
[M+K]+ 168.992928 130.9
[M+H-H2O]+ 113.027030 116.2
[M+HCOO]- 175.027971 141.1
[M+CH3COO]- 189.043621 171.0
[M+Na-2H]- 151.004436 127.8
[M]+ 130.02922142 124.4
[M]- 130.03031858 124.4
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