CID 4109795

21990-97-6

Structural Information

Molecular Formula
C20H19N2O4
SMILES
C[N+]1=CC=CN1C2=CC(=CC(=C2C3=CC=CC=C3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C20H19N2O4/c1-21-10-7-11-22(21)17-13-15(19(23)25-2)12-16(20(24)26-3)18(17)14-8-5-4-6-9-14/h4-13H,1-3H3/q+1
InChIKey
GMEYLDKEGKRTJT-UHFFFAOYSA-N
Compound name
dimethyl 5-(2-methylpyrazol-2-ium-1-yl)-4-phenylbenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1345 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14178 185.6
[M+Na]+ 374.12372 193.4
[M-H]- 350.12722 193.9
[M+NH4]+ 369.16832 197.0
[M+K]+ 390.09766 184.3
[M+H-H2O]+ 334.13176 178.2
[M+HCOO]- 396.13270 206.0
[M+CH3COO]- 410.14835 205.6
[M+Na-2H]- 372.10917 187.5
[M]+ 351.13395 188.8
[M]- 351.13505 188.8
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.