CID 132306191

Akos033594783

Structural Information

Molecular Formula
C21H19N3O4
SMILES
CN1C(=C(C=N1)C(=O)O)CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C21H19N3O4/c1-24-19(17(10-23-24)20(25)26)11-22-21(27)28-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-10,18H,11-12H2,1H3,(H,22,27)(H,25,26)
InChIKey
APNYFBWOZIUEHQ-UHFFFAOYSA-N
Compound name
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 188.1
[M+Na]+ 400.12676 195.4
[M-H]- 376.13026 193.8
[M+NH4]+ 395.17136 201.8
[M+K]+ 416.10070 190.8
[M+H-H2O]+ 360.13480 179.9
[M+HCOO]- 422.13574 207.1
[M+CH3COO]- 436.15139 218.2
[M+Na-2H]- 398.11221 188.4
[M]+ 377.13699 191.8
[M]- 377.13809 191.8
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.