CID 135624059

168152-97-4

Structural Information

Molecular Formula
C22H20N4O3
SMILES
CCCC1=C(C(=O)NC2=NC=NN12)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C22H20N4O3/c1-2-5-19-18(20(27)25-22-23-13-24-26(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(28)29/h3-4,6-11,13H,2,5,12H2,1H3,(H,28,29)(H,23,24,25,27)
InChIKey
OREOAKRJKYNIJK-UHFFFAOYSA-N
Compound name
2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.15353 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16081 194.2
[M+Na]+ 411.14275 210.3
[M+NH4]+ 406.18735 199.2
[M+K]+ 427.11669 204.8
[M-H]- 387.14625 197.3
[M+Na-2H]- 409.12820 202.0
[M]+ 388.15298 197.3
[M]- 388.15408 197.3
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