CID 135746688

64677-98-1

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CCCCOC1=CC=C(C=C1)CC2=NC(=C(C(=O)N2)CC(=O)O)C
InChI
InChI=1S/C18H22N2O4/c1-3-4-9-24-14-7-5-13(6-8-14)10-16-19-12(2)15(11-17(21)22)18(23)20-16/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKey
ZFAMBHXXHCBDIJ-UHFFFAOYSA-N
Compound name
2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.15796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 178.3
[M+Na]+ 353.14718 185.7
[M-H]- 329.15068 179.8
[M+NH4]+ 348.19178 188.2
[M+K]+ 369.12112 180.6
[M+H-H2O]+ 313.15522 169.0
[M+HCOO]- 375.15616 195.7
[M+CH3COO]- 389.17181 206.8
[M+Na-2H]- 351.13263 179.3
[M]+ 330.15741 181.2
[M]- 330.15851 181.2
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.