CID 4989986

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

Structural Information

Molecular Formula
C16H17IN2O4
SMILES
CC(C)C1=CC=CC=C1N2C(=C(C(=N2)C(=O)OC)C(=O)OC)I
InChI
InChI=1S/C16H17IN2O4/c1-9(2)10-7-5-6-8-11(10)19-14(17)12(15(20)22-3)13(18-19)16(21)23-4/h5-9H,1-4H3
InChIKey
YYLAKKYTXHIWAR-UHFFFAOYSA-N
Compound name
dimethyl 5-iodo-1-(2-propan-2-ylphenyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0233 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03058 179.1
[M+Na]+ 451.01252 180.4
[M-H]- 427.01602 177.0
[M+NH4]+ 446.05712 188.1
[M+K]+ 466.98646 184.3
[M+H-H2O]+ 411.02056 167.4
[M+HCOO]- 473.02150 194.0
[M+CH3COO]- 487.03715 215.4
[M+Na-2H]- 448.99797 165.9
[M]+ 428.02275 181.8
[M]- 428.02385 181.8
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.