CID 55737

(4-chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1h-1,4-diazepin-1-yl)ethyl ester maleate

Structural Information

Molecular Formula
C16H23ClN2O3
SMILES
CN1CCCN(CC1)CCOC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H23ClN2O3/c1-18-7-2-8-19(10-9-18)11-12-21-16(20)13-22-15-5-3-14(17)4-6-15/h3-6H,2,7-13H2,1H3
InChIKey
BPUASYUOQMXTFX-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,4-diazepan-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1397 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14698 172.6
[M+Na]+ 349.12892 182.5
[M+NH4]+ 344.17352 178.3
[M+K]+ 365.10286 177.3
[M-H]- 325.13242 174.0
[M+Na-2H]- 347.11437 177.7
[M]+ 326.13915 174.5
[M]- 326.14025 174.5
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.