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 203.9
[M-H]- 387.14625 198.2
[M+NH4]+ 406.18735 201.3
[M+K]+ 427.11669 195.6
[M+H-H2O]+ 371.15079 182.9
[M+HCOO]- 433.15173 210.1
[M+CH3COO]- 447.16738 202.7
[M+Na-2H]- 409.12820 195.7
[M]+ 388.15298 196.6
[M]- 388.15408 196.6
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