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 171.0
[M+Na]+ 349.12892 175.4
[M-H]- 325.13242 174.6
[M+NH4]+ 344.17352 182.2
[M+K]+ 365.10286 176.3
[M+H-H2O]+ 309.13696 161.4
[M+HCOO]- 371.13790 182.9
[M+CH3COO]- 385.15355 206.1
[M+Na-2H]- 347.11437 172.2
[M]+ 326.13915 169.9
[M]- 326.14025 169.9
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.