CID 668465

Methyl 4-(2,3-dihydro-1h-perimidin-2-yl)benzoate

Structural Information

Molecular Formula
C19H16N2O2
SMILES
COC(=O)C1=CC=C(C=C1)C2NC3=CC=CC4=C3C(=CC=C4)N2
InChI
InChI=1S/C19H16N2O2/c1-23-19(22)14-10-8-13(9-11-14)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-11,18,20-21H,1H3
InChIKey
SJKNLGFGOFDDJI-UHFFFAOYSA-N
Compound name
methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

304.1212 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12848 171.5
[M+Na]+ 327.11042 178.2
[M-H]- 303.11392 173.4
[M+NH4]+ 322.15502 184.1
[M+K]+ 343.08436 171.3
[M+H-H2O]+ 287.11846 161.9
[M+HCOO]- 349.11940 184.6
[M+CH3COO]- 363.13505 180.4
[M+Na-2H]- 325.09587 177.4
[M]+ 304.12065 168.6
[M]- 304.12175 168.6
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

No patent data available for this compound.