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 185.0
[M+Na]+ 389.11080 192.2
[M-H]- 365.11430 190.8
[M+NH4]+ 384.15540 193.4
[M+K]+ 405.08474 187.3
[M+H-H2O]+ 349.11884 174.5
[M+HCOO]- 411.11978 200.6
[M+CH3COO]- 425.13543 215.9
[M+Na-2H]- 387.09625 183.8
[M]+ 366.12103 184.4
[M]- 366.12213 184.4
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.