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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.