CID 125424078

1801270-07-4

Structural Information

Molecular Formula
C14H11N3O4
SMILES
CN1C=C(C(=N1)CN2C(=O)C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C14H11N3O4/c1-16-6-10(14(20)21)11(15-16)7-17-12(18)8-4-2-3-5-9(8)13(17)19/h2-6H,7H2,1H3,(H,20,21)
InChIKey
BKSSCQWZROKDJG-UHFFFAOYSA-N
Compound name
3-[(1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07495 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.082226 162.5
[M+Na]+ 308.064168 173.2
[M-H]- 284.067674 166.6
[M+NH4]+ 303.108773 178.4
[M+K]+ 324.038108 169.3
[M+H-H2O]+ 268.072210 155.1
[M+HCOO]- 330.073151 181.6
[M+CH3COO]- 344.088801 198.6
[M+Na-2H]- 306.049616 162.1
[M]+ 285.07440142 165.3
[M]- 285.07549858 165.3
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.