CID 3049362

64678-08-6

Structural Information

Molecular Formula
C20H25ClN2O3
SMILES
CCCCOC1=CC=C(C=C1)CC2=NC(=C(C(=N2)Cl)CC(=O)OCC)C
InChI
InChI=1S/C20H25ClN2O3/c1-4-6-11-26-16-9-7-15(8-10-16)12-18-22-14(3)17(20(21)23-18)13-19(24)25-5-2/h7-10H,4-6,11-13H2,1-3H3
InChIKey
SKVNZPJOESPIGS-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[(4-butoxyphenyl)methyl]-4-chloro-6-methylpyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.15536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.162636 189.6
[M+Na]+ 399.144578 197.8
[M-H]- 375.148084 193.3
[M+NH4]+ 394.189183 200.2
[M+K]+ 415.118518 192.2
[M+H-H2O]+ 359.152620 180.0
[M+HCOO]- 421.153561 204.4
[M+CH3COO]- 435.169211 218.8
[M+Na-2H]- 397.130026 190.1
[M]+ 376.15481142 198.3
[M]- 376.15590858 198.3
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.