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]+ 390.144816 189.6
[M+Na]+ 412.126758 194.4
[M-H]- 388.130264 195.0
[M+NH4]+ 407.171363 194.2
[M+K]+ 428.100698 192.3
[M+H-H2O]+ 372.134800 175.6
[M+HCOO]- 434.135741 202.4
[M+CH3COO]- 448.151391 197.3
[M+Na-2H]- 410.112206 187.1
[M]+ 389.13699142 198.3
[M]- 389.13808858 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.