CID 351562

2,3-bis-(3,5-dimethyl-pyrazol-1-yl)-succinic acid dimethyl ester

Structural Information

Molecular Formula
C16H22N4O4
SMILES
CC1=CC(=NN1C(C(C(=O)OC)N2C(=CC(=N2)C)C)C(=O)OC)C
InChI
InChI=1S/C16H22N4O4/c1-9-7-11(3)19(17-9)13(15(21)23-5)14(16(22)24-6)20-12(4)8-10(2)18-20/h7-8,13-14H,1-6H3
InChIKey
BAAVLWJHXPSYOQ-UHFFFAOYSA-N
Compound name
dimethyl 2,3-bis(3,5-dimethylpyrazol-1-yl)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1641 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.171376 175.8
[M+Na]+ 357.153318 184.9
[M-H]- 333.156824 179.4
[M+NH4]+ 352.197923 188.2
[M+K]+ 373.127258 183.7
[M+H-H2O]+ 317.161360 167.3
[M+HCOO]- 379.162301 194.5
[M+CH3COO]- 393.177951 212.1
[M+Na-2H]- 355.138766 171.7
[M]+ 334.16355142 184.0
[M]- 334.16464858 184.0
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.