CID 9997827

Schembl14014963

Structural Information

Molecular Formula
C21H21N3O2
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C21H21N3O2/c25-21(26)18-14-23-24-19(16-9-5-2-6-10-16)17(13-22-20(18)24)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2,(H,25,26)/b12-11+
InChIKey
VGOYBSXXQSVPES-VAWYXSNFSA-N
Compound name
7-cyclohexyl-6-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

347.1634 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17068 183.9
[M+Na]+ 370.15262 190.2
[M-H]- 346.15612 188.7
[M+NH4]+ 365.19722 194.2
[M+K]+ 386.12656 182.9
[M+H-H2O]+ 330.16066 172.8
[M+HCOO]- 392.16160 198.9
[M+CH3COO]- 406.17725 192.4
[M+Na-2H]- 368.13807 184.8
[M]+ 347.16285 180.8
[M]- 347.16395 180.8
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

patents stripe