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

2
Patents

387.1583 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.165576 194.1
[M+Na]+ 410.147518 203.4
[M-H]- 386.151024 199.3
[M+NH4]+ 405.192123 202.7
[M+K]+ 426.121458 195.3
[M+H-H2O]+ 370.155560 183.4
[M+HCOO]- 432.156501 211.1
[M+CH3COO]- 446.172151 203.0
[M+Na-2H]- 408.132966 195.2
[M]+ 387.15775142 196.4
[M]- 387.15884858 196.4
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