CID 11127155

3,5-dichloro-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4Cl2N2O2
SMILES
CN1C(=C(C(=N1)Cl)C(=O)O)Cl
InChI
InChI=1S/C5H4Cl2N2O2/c1-9-4(7)2(5(10)11)3(6)8-9/h1H3,(H,10,11)
InChIKey
MMDIWOSRSLNHLA-UHFFFAOYSA-N
Compound name
3,5-dichloro-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

193.96498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.97226 132.4
[M+Na]+ 216.95420 144.5
[M-H]- 192.95770 132.4
[M+NH4]+ 211.99880 152.0
[M+K]+ 232.92814 140.3
[M+H-H2O]+ 176.96224 127.7
[M+HCOO]- 238.96318 144.6
[M+CH3COO]- 252.97883 178.3
[M+Na-2H]- 214.93965 135.2
[M]+ 193.96443 135.7
[M]- 193.96553 135.7
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

patents stripe