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]+ 286.08223 162.5
[M+Na]+ 308.06417 173.2
[M-H]- 284.06767 166.6
[M+NH4]+ 303.10877 178.4
[M+K]+ 324.03811 169.3
[M+H-H2O]+ 268.07221 155.1
[M+HCOO]- 330.07315 181.6
[M+CH3COO]- 344.08880 198.6
[M+Na-2H]- 306.04962 162.1
[M]+ 285.07440 165.3
[M]- 285.07550 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.