CID 214701

33837-47-7

Structural Information

Molecular Formula
C20H18N2O5
SMILES
CCCN1C(=O)C(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C20H18N2O5/c1-2-12-21-17(23)16(14-10-6-7-11-15(14)19(25)26)18(24)22(20(21)27)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,25,26)
InChIKey
TTXNWRRFUFPMLH-UHFFFAOYSA-N
Compound name
2-(2,4,6-trioxo-1-phenyl-3-propyl-1,3-diazinan-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12158 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 186.0
[M+Na]+ 389.11080 199.4
[M+NH4]+ 384.15540 190.5
[M+K]+ 405.08474 193.7
[M-H]- 365.11430 188.7
[M+Na-2H]- 387.09625 191.8
[M]+ 366.12103 188.4
[M]- 366.12213 188.4
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.