CID 6912357

129320-18-9

Structural Information

Molecular Formula
C18H25ClN2O5
SMILES
CN(C)CCOC(=O)/C=C(/C(=O)OCCN(C)C)\OC1=CC=C(C=C1)Cl
InChI
InChI=1S/C18H25ClN2O5/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/h5-8,13H,9-12H2,1-4H3/b16-13-
InChIKey
LOZLYWCASVCDPD-SSZFMOIBSA-N
Compound name
bis[2-(dimethylamino)ethyl] (Z)-2-(4-chlorophenoxy)but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1452 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.152476 190.5
[M+Na]+ 407.134418 194.3
[M-H]- 383.137924 195.9
[M+NH4]+ 402.179023 203.5
[M+K]+ 423.108358 193.7
[M+H-H2O]+ 367.142460 182.9
[M+HCOO]- 429.143401 209.5
[M+CH3COO]- 443.159051 228.0
[M+Na-2H]- 405.119866 188.7
[M]+ 384.14465142 200.4
[M]- 384.14574858 200.4
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.