CID 20112509

4-(3-aminopropyl)-3,4-dihydro-2h-1,4-benzoxazin-3-one hydrochloride

Structural Information

Molecular Formula
C11H14N2O2
SMILES
C1C(=O)N(C2=CC=CC=C2O1)CCCN
InChI
InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2
InChIKey
HKOUXYKBIBMSMY-UHFFFAOYSA-N
Compound name
4-(3-aminopropyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

206.10553 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.11281 144.6
[M+Na]+ 229.09475 152.0
[M-H]- 205.09825 147.6
[M+NH4]+ 224.13935 161.6
[M+K]+ 245.06869 150.0
[M+H-H2O]+ 189.10279 137.3
[M+HCOO]- 251.10373 164.4
[M+CH3COO]- 265.11938 187.9
[M+Na-2H]- 227.08020 151.8
[M]+ 206.10498 143.6
[M]- 206.10608 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe