CID 72040509

7-(1-aminoethyl)-2-ethyl-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CCC1C(=O)NC2=C(O1)C=C(C=C2)C(C)N
InChI
InChI=1S/C12H16N2O2/c1-3-10-12(15)14-9-5-4-8(7(2)13)6-11(9)16-10/h4-7,10H,3,13H2,1-2H3,(H,14,15)
InChIKey
VRQXDMHDNLLYPY-UHFFFAOYSA-N
Compound name
7-(1-aminoethyl)-2-ethyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

220.12119 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 150.7
[M+Na]+ 243.11041 157.9
[M-H]- 219.11391 152.6
[M+NH4]+ 238.15501 166.7
[M+K]+ 259.08435 155.3
[M+H-H2O]+ 203.11845 143.9
[M+HCOO]- 265.11939 167.5
[M+CH3COO]- 279.13504 190.7
[M+Na-2H]- 241.09586 154.9
[M]+ 220.12064 147.9
[M]- 220.12174 147.9
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