CID 137949077

3-(1-{[(9h-fluoren-9-yl)methoxy]carbonyl}azetidin-3-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C22H19N3O4
SMILES
C1C(CN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C5=CC(=NN5)C(=O)O
InChI
InChI=1S/C22H19N3O4/c26-21(27)20-9-19(23-24-20)13-10-25(11-13)22(28)29-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,13,18H,10-12H2,(H,23,24)(H,26,27)
InChIKey
VFEGFGKTKRDKRL-UHFFFAOYSA-N
Compound name
5-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.13754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14482 189.6
[M+Na]+ 412.12676 194.4
[M-H]- 388.13026 195.0
[M+NH4]+ 407.17136 194.2
[M+K]+ 428.10070 192.3
[M+H-H2O]+ 372.13480 175.6
[M+HCOO]- 434.13574 202.4
[M+CH3COO]- 448.15139 197.3
[M+Na-2H]- 410.11221 187.1
[M]+ 389.13699 198.3
[M]- 389.13809 198.3
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.