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]+ 385.15248 190.5
[M+Na]+ 407.13442 194.3
[M-H]- 383.13792 195.9
[M+NH4]+ 402.17902 203.5
[M+K]+ 423.10836 193.7
[M+H-H2O]+ 367.14246 182.9
[M+HCOO]- 429.14340 209.5
[M+CH3COO]- 443.15905 228.0
[M+Na-2H]- 405.11987 188.7
[M]+ 384.14465 200.4
[M]- 384.14575 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.