CID 455734

(+/-)-bl-v9

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CCC2=CC=CC=C2N1C)CO
InChI
InChI=1S/C16H24N2O2/c1-11(2)15-16(20)17-13(10-19)9-8-12-6-4-5-7-14(12)18(15)3/h4-7,11,13,15,19H,8-10H2,1-3H3,(H,17,20)/t13-,15-/m0/s1
InChIKey
OOPIKHVRIFSCTA-ZFWWWQNUSA-N
Compound name
(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.19106 196.4
[M+Na]+ 299.17300 196.2
[M-H]- 275.17650 195.5
[M+NH4]+ 294.21760 195.7
[M+K]+ 315.14694 194.8
[M+H-H2O]+ 259.18104 186.9
[M+HCOO]- 321.18198 196.3
[M+CH3COO]- 335.19763 196.9
[M+Na-2H]- 297.15845 197.8
[M]+ 276.18323 195.9
[M]- 276.18433 195.9
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

No patent data available for this compound.