CID 206181

Benzeneacetic acid, 4-(2-((2-(diethylamino)ethyl)amino)-2-oxoethoxy)-, calcium salt, dihydrate

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CCN(CC)CCNC(=O)COC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C16H24N2O4/c1-3-18(4-2)10-9-17-15(19)12-22-14-7-5-13(6-8-14)11-16(20)21/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKey
OVCPNCDOEYKNMQ-UHFFFAOYSA-N
Compound name
2-[4-[2-[2-(diethylamino)ethylamino]-2-oxoethoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1736 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 174.5
[M+Na]+ 331.16282 181.8
[M+NH4]+ 326.20742 179.1
[M+K]+ 347.13676 177.5
[M-H]- 307.16632 174.8
[M+Na-2H]- 329.14827 177.3
[M]+ 308.17305 175.0
[M]- 308.17415 175.0
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.