CID 49966172

3-(2-oxo-1,3-diazinan-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1CNC(=O)N(C1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H12N2O3/c14-10(15)8-3-1-4-9(7-8)13-6-2-5-12-11(13)16/h1,3-4,7H,2,5-6H2,(H,12,16)(H,14,15)
InChIKey
TWIMAQLGJSZRPW-UHFFFAOYSA-N
Compound name
3-(2-oxo-1,3-diazinan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0848 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 148.2
[M+Na]+ 243.07402 154.1
[M-H]- 219.07752 149.0
[M+NH4]+ 238.11862 161.9
[M+K]+ 259.04796 150.4
[M+H-H2O]+ 203.08206 140.2
[M+HCOO]- 265.08300 163.5
[M+CH3COO]- 279.09865 182.2
[M+Na-2H]- 241.05947 151.3
[M]+ 220.08425 142.3
[M]- 220.08535 142.3
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.