CID 3769051

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

Structural Information

Molecular Formula
C16H17BrN2O4
SMILES
CC(C)C1=C(C=CC(=C1)Br)N2C=C(C(=N2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H17BrN2O4/c1-9(2)11-7-10(17)5-6-13(11)19-8-12(15(20)22-3)14(18-19)16(21)23-4/h5-9H,1-4H3
InChIKey
VTVDBCZQCCRLPF-UHFFFAOYSA-N
Compound name
dimethyl 1-(4-bromo-2-propan-2-ylphenyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.03717 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04445 176.9
[M+Na]+ 403.02639 188.2
[M-H]- 379.02989 184.4
[M+NH4]+ 398.07099 192.1
[M+K]+ 419.00033 178.2
[M+H-H2O]+ 363.03443 175.0
[M+HCOO]- 425.03537 194.7
[M+CH3COO]- 439.05102 214.0
[M+Na-2H]- 401.01184 176.7
[M]+ 380.03662 200.5
[M]- 380.03772 200.5
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.