CID 15958113

Schembl6211737

Structural Information

Molecular Formula
C19H18IN3O2
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC=C(C=C4)I
InChI
InChI=1S/C19H18IN3O2/c20-14-8-6-12(7-9-14)15-10-21-18-16(19(24)25)11-22-23(18)17(15)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,25)
InChIKey
AVILBCDZWBXSEG-UHFFFAOYSA-N
Compound name
7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

447.04437 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05165 179.4
[M+Na]+ 470.03359 179.8
[M-H]- 446.03709 177.2
[M+NH4]+ 465.07819 185.7
[M+K]+ 486.00753 179.4
[M+H-H2O]+ 430.04163 165.4
[M+HCOO]- 492.04257 190.0
[M+CH3COO]- 506.05822 184.6
[M+Na-2H]- 468.01904 169.8
[M]+ 447.04382 174.4
[M]- 447.04492 174.4
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

patents stripe