CID 455733

Benzolactam-v8

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2N1C)CO
InChI
InChI=1S/C15H22N2O2/c1-10(2)14-15(19)16-12(9-18)8-11-6-4-5-7-13(11)17(14)3/h4-7,10,12,14,18H,8-9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1
InChIKey
OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Compound name
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

262.16812 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17540 163.1
[M+Na]+ 285.15734 168.0
[M-H]- 261.16084 163.0
[M+NH4]+ 280.20194 169.7
[M+K]+ 301.13128 166.9
[M+H-H2O]+ 245.16538 158.9
[M+HCOO]- 307.16632 168.9
[M+CH3COO]- 321.18197 227.9
[M+Na-2H]- 283.14279 161.4
[M]+ 262.16757 161.7
[M]- 262.16867 161.7
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.