CID 3074889

167375-28-2

Structural Information

Molecular Formula
C23H21N3O3
SMILES
CCCC1=C(C(=O)N2C(=N1)C=CN2)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H21N3O3/c1-2-5-20-19(22(27)26-21(25-20)12-13-24-26)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23(28)29/h3-4,6-13,24H,2,5,14H2,1H3,(H,28,29)
InChIKey
NHHVQPWNYREWJP-UHFFFAOYSA-N
Compound name
2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.1583 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16558 194.6
[M+Na]+ 410.14752 210.8
[M+NH4]+ 405.19212 200.3
[M+K]+ 426.12146 204.7
[M-H]- 386.15102 198.5
[M+Na-2H]- 408.13297 202.6
[M]+ 387.15775 198.0
[M]- 387.15885 198.0
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