CID 165981982

En300-37343904

Structural Information

Molecular Formula
C22H18IN3O4
SMILES
C1CN2C(=C(C(=N2)C(=O)O)I)CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C22H18IN3O4/c23-19-18-11-25(9-10-26(18)24-20(19)21(27)28)22(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,27,28)
InChIKey
XHAHMLRKAUCBHM-UHFFFAOYSA-N
Compound name
5-(9H-fluoren-9-ylmethoxycarbonyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.04148 190.1
[M+Na]+ 538.02342 190.5
[M-H]- 514.02692 187.5
[M+NH4]+ 533.06802 197.6
[M+K]+ 553.99736 191.0
[M+H-H2O]+ 498.03146 177.9
[M+HCOO]- 560.03240 198.4
[M+CH3COO]- 574.04805 194.7
[M+Na-2H]- 536.00887 178.7
[M]+ 515.03365 188.7
[M]- 515.03475 188.7
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.