CID 57471845

958488-72-7

Structural Information

Molecular Formula
C10H12N2O2
SMILES
CN1C2=CC=CC=C2OC[C@@H](C1=O)N
InChI
InChI=1S/C10H12N2O2/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKey
WGQRJYAYYNVCJS-ZETCQYMHSA-N
Compound name
(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

192
Patents

192.08987 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.097146 137.0
[M+Na]+ 215.079088 144.1
[M-H]- 191.082594 141.9
[M+NH4]+ 210.123693 153.8
[M+K]+ 231.053028 147.2
[M+H-H2O]+ 175.087130 130.9
[M+HCOO]- 237.088071 156.5
[M+CH3COO]- 251.103721 187.5
[M+Na-2H]- 213.064536 143.7
[M]+ 192.08932142 133.0
[M]- 192.09041858 133.0
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