CID 68773

56775-92-9

Structural Information

Molecular Formula
C18H19ClN2O4
SMILES
CC(C)(C(=O)OCCNC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H19ClN2O4/c1-18(2,25-15-7-5-14(19)6-8-15)17(23)24-11-10-21-16(22)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3,(H,21,22)
InChIKey
MCECKJXCBZXVJI-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonylamino)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

362.10333 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11061 182.6
[M+Na]+ 385.09255 188.3
[M-H]- 361.09605 187.5
[M+NH4]+ 380.13715 193.9
[M+K]+ 401.06649 184.4
[M+H-H2O]+ 345.10059 174.1
[M+HCOO]- 407.10153 198.5
[M+CH3COO]- 421.11718 213.6
[M+Na-2H]- 383.07800 186.7
[M]+ 362.10278 187.9
[M]- 362.10388 187.9
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

patents stripe