CID 55739

(4-chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1h-1,4-diazepin-1-yl)propyl ester maleate

Structural Information

Molecular Formula
C17H25ClN2O3
SMILES
CN1CCCN(CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H25ClN2O3/c1-19-8-2-9-20(12-11-19)10-3-13-22-17(21)14-23-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3
InChIKey
PWGZFRVMNYTWIH-UHFFFAOYSA-N
Compound name
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.15536 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16264 175.3
[M+Na]+ 363.14458 179.3
[M-H]- 339.14808 178.7
[M+NH4]+ 358.18918 186.0
[M+K]+ 379.11852 180.0
[M+H-H2O]+ 323.15262 165.5
[M+HCOO]- 385.15356 186.9
[M+CH3COO]- 399.16921 208.9
[M+Na-2H]- 361.13003 176.0
[M]+ 340.15481 174.6
[M]- 340.15591 174.6
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.