CID 3075110

171667-99-5

Structural Information

Molecular Formula
C16H17N5O3
SMILES
CC1=CC(N2C(=NC(=N2)NC(=O)CCC(=O)O)N1)C3=CC=CC=C3
InChI
InChI=1S/C16H17N5O3/c1-10-9-12(11-5-3-2-4-6-11)21-16(17-10)19-15(20-21)18-13(22)7-8-14(23)24/h2-6,9,12H,7-8H2,1H3,(H,23,24)(H2,17,18,19,20,22)
InChIKey
DDRZOYPCABIDOL-UHFFFAOYSA-N
Compound name
4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.13315 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14043 176.0
[M+Na]+ 350.12237 182.5
[M-H]- 326.12587 176.0
[M+NH4]+ 345.16697 185.3
[M+K]+ 366.09631 177.1
[M+H-H2O]+ 310.13041 166.2
[M+HCOO]- 372.13135 190.4
[M+CH3COO]- 386.14700 206.6
[M+Na-2H]- 348.10782 177.9
[M]+ 327.13260 174.4
[M]- 327.13370 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.