CID 45051218

Dimethyl 1-(3-chloro-2-methylphenyl)-5-iodo-1h-pyrazole-3,4-dicarboxylate

Structural Information

Molecular Formula
C14H12ClIN2O4
SMILES
CC1=C(C=CC=C1Cl)N2C(=C(C(=N2)C(=O)OC)C(=O)OC)I
InChI
InChI=1S/C14H12ClIN2O4/c1-7-8(15)5-4-6-9(7)18-12(16)10(13(19)21-2)11(17-18)14(20)22-3/h4-6H,1-3H3
InChIKey
VTKVMJOASCBFDW-UHFFFAOYSA-N
Compound name
dimethyl 1-(3-chloro-2-methylphenyl)-5-iodopyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.95303 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.96031 173.3
[M+Na]+ 456.94225 177.2
[M-H]- 432.94575 171.6
[M+NH4]+ 451.98685 183.3
[M+K]+ 472.91619 179.4
[M+H-H2O]+ 416.95029 162.5
[M+HCOO]- 478.95123 185.5
[M+CH3COO]- 492.96688 213.6
[M+Na-2H]- 454.92770 161.3
[M]+ 433.95248 178.2
[M]- 433.95358 178.2
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.