CID 5276672

Chembl193779

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)CCCC(=O)O
InChI
InChI=1S/C16H18N2O4/c1-11-9-18(16(22)17-15(11)21)10-13-7-5-12(6-8-13)3-2-4-14(19)20/h5-9H,2-4,10H2,1H3,(H,19,20)(H,17,21,22)
InChIKey
SOMMVIBQUBKMLP-UHFFFAOYSA-N
Compound name
4-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

302.12665 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 168.5
[M+Na]+ 325.11587 177.2
[M-H]- 301.11937 170.4
[M+NH4]+ 320.16047 179.6
[M+K]+ 341.08981 171.8
[M+H-H2O]+ 285.12391 159.7
[M+HCOO]- 347.12485 186.8
[M+CH3COO]- 361.14050 200.3
[M+Na-2H]- 323.10132 170.6
[M]+ 302.12610 170.1
[M]- 302.12720 170.1
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

patents stripe