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

7
Patents

220.12119 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 150.7
[M+Na]+ 243.110408 157.9
[M-H]- 219.113914 152.6
[M+NH4]+ 238.155013 166.7
[M+K]+ 259.084348 155.3
[M+H-H2O]+ 203.118450 143.9
[M+HCOO]- 265.119391 167.5
[M+CH3COO]- 279.135041 190.7
[M+Na-2H]- 241.095856 154.9
[M]+ 220.12064142 147.9
[M]- 220.12173858 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