CID 3047719

Benzoic acid, 3,3'-methylenebis(6-amino-, 1,1'-di-2-propen-1-yl ester

Structural Information

Molecular Formula
C21H22N2O4
SMILES
C=CCOC(=O)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C(=O)OCC=C)N
InChI
InChI=1S/C21H22N2O4/c1-3-9-26-20(24)16-12-14(5-7-18(16)22)11-15-6-8-19(23)17(13-15)21(25)27-10-4-2/h3-8,12-13H,1-2,9-11,22-23H2
InChIKey
UPLSPVXIVFOSPK-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-amino-5-[(4-amino-3-prop-2-enoxycarbonylphenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

366.15796 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 189.3
[M+Na]+ 389.14718 194.9
[M-H]- 365.15068 194.9
[M+NH4]+ 384.19178 200.5
[M+K]+ 405.12112 190.2
[M+H-H2O]+ 349.15522 180.2
[M+HCOO]- 411.15616 211.5
[M+CH3COO]- 425.17181 222.6
[M+Na-2H]- 387.13263 187.1
[M]+ 366.15741 190.4
[M]- 366.15851 190.4
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

patents stripe