CID 21158904

Schembl4323601

Structural Information

Molecular Formula
C18H18N3O3
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)C[N+]#N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
InChIKey
VLIGBVLLNSWVMI-MRXNPFEDSA-O
Compound name
(3R)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butane-1-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

324.13483 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14211 185.8
[M+Na]+ 347.12405 191.0
[M-H]- 323.12755 191.1
[M+NH4]+ 342.16865 196.7
[M+K]+ 363.09799 182.1
[M+H-H2O]+ 307.13209 172.2
[M+HCOO]- 369.13303 205.5
[M+CH3COO]- 383.14868 215.7
[M+Na-2H]- 345.10950 189.7
[M]+ 324.13428 180.3
[M]- 324.13538 180.3
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

patents stripe