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]+ 377.16264 189.6
[M+Na]+ 399.14458 197.8
[M-H]- 375.14808 193.3
[M+NH4]+ 394.18918 200.2
[M+K]+ 415.11852 192.2
[M+H-H2O]+ 359.15262 180.0
[M+HCOO]- 421.15356 204.4
[M+CH3COO]- 435.16921 218.8
[M+Na-2H]- 397.13003 190.1
[M]+ 376.15481 198.3
[M]- 376.15591 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.