CID 138040714

2247104-31-8

Structural Information

Molecular Formula
C22H19N3O4
SMILES
C1C(CN2C(=CC=N2)N1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C22H19N3O4/c26-21(27)14-11-24(20-9-10-23-25(20)12-14)22(28)29-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,14,19H,11-13H2,(H,26,27)
InChIKey
QLQDCFWJWKVCIE-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.13754 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14482 190.9
[M+Na]+ 412.12676 197.7
[M-H]- 388.13026 195.4
[M+NH4]+ 407.17136 203.5
[M+K]+ 428.10070 192.4
[M+H-H2O]+ 372.13480 181.8
[M+HCOO]- 434.13574 203.8
[M+CH3COO]- 448.15139 199.4
[M+Na-2H]- 410.11221 190.1
[M]+ 389.13699 191.8
[M]- 389.13809 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.