CID 504590

2-amino-7-butyl-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CCCCC1=CC2=C(C=C1)C(=O)OC(=N2)N
InChI
InChI=1S/C12H14N2O2/c1-2-3-4-8-5-6-9-10(7-8)14-12(13)16-11(9)15/h5-7H,2-4H2,1H3,(H2,13,14)
InChIKey
QAKWHDYBPWMULB-UHFFFAOYSA-N
Compound name
2-amino-7-butyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 147.5
[M+Na]+ 241.09475 157.4
[M-H]- 217.09825 151.5
[M+NH4]+ 236.13935 164.5
[M+K]+ 257.06869 154.8
[M+H-H2O]+ 201.10279 140.2
[M+HCOO]- 263.10373 169.7
[M+CH3COO]- 277.11938 191.5
[M+Na-2H]- 239.08020 155.3
[M]+ 218.10498 150.0
[M]- 218.10608 150.0
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.