CID 3075931

129320-22-5

Structural Information

Molecular Formula
C18H27ClN2O5
SMILES
CN(C)CCOC(=O)CC(C(=O)OCCN(C)C)OC1=CC=C(C=C1)Cl
InChI
InChI=1S/C18H27ClN2O5/c1-20(2)9-11-24-17(22)13-16(18(23)25-12-10-21(3)4)26-15-7-5-14(19)6-8-15/h5-8,16H,9-13H2,1-4H3
InChIKey
JRDSDUUHWCYVPE-UHFFFAOYSA-N
Compound name
bis[2-(dimethylamino)ethyl] 2-(4-chlorophenoxy)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.16086 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16814 191.6
[M+Na]+ 409.15008 195.0
[M-H]- 385.15358 196.9
[M+NH4]+ 404.19468 204.5
[M+K]+ 425.12402 195.0
[M+H-H2O]+ 369.15812 183.9
[M+HCOO]- 431.15906 210.4
[M+CH3COO]- 445.17471 229.4
[M+Na-2H]- 407.13553 189.8
[M]+ 386.16031 202.2
[M]- 386.16141 202.2
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.