CID 2903933

171668-00-1

Structural Information

Molecular Formula
C16H16ClN5O3
SMILES
CC1=CC(N2C(=NC(=N2)NC(=O)CCC(=O)O)N1)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H16ClN5O3/c1-9-8-12(10-2-4-11(17)5-3-10)22-16(18-9)20-15(21-22)19-13(23)6-7-14(24)25/h2-5,8,12H,6-7H2,1H3,(H,24,25)(H2,18,19,20,21,23)
InChIKey
SPGMFGKWYCTDTN-UHFFFAOYSA-N
Compound name
4-[[7-(4-chlorophenyl)-5-methyl-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

361.09418 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10146 181.7
[M+Na]+ 384.08340 189.7
[M-H]- 360.08690 182.0
[M+NH4]+ 379.12800 190.8
[M+K]+ 400.05734 183.1
[M+H-H2O]+ 344.09144 172.5
[M+HCOO]- 406.09238 191.5
[M+CH3COO]- 420.10803 211.5
[M+Na-2H]- 382.06885 182.5
[M]+ 361.09363 182.6
[M]- 361.09473 182.6
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.