CID 6435102

4,4-biphenylcrotonic acid 2-(diethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C22H27NO2
SMILES
CCN(CC)CCOC(=O)/C=C/CC1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C22H27NO2/c1-3-23(4-2)17-18-25-22(24)12-8-9-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h5-8,10-16H,3-4,9,17-18H2,1-2H3/b12-8+
InChIKey
UQZCNWOBQSKKMX-XYOKQWHBSA-N
Compound name
2-(diethylamino)ethyl (E)-4-(4-phenylphenyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 185.9
[M+Na]+ 360.19342 189.4
[M-H]- 336.19692 192.5
[M+NH4]+ 355.23802 199.3
[M+K]+ 376.16736 185.4
[M+H-H2O]+ 320.20146 176.4
[M+HCOO]- 382.20240 208.8
[M+CH3COO]- 396.21805 217.3
[M+Na-2H]- 358.17887 187.1
[M]+ 337.20365 189.2
[M]- 337.20475 189.2
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.