CID 7019732

Tert-butyl (4s)-4-amino-4-carbamoylbutanoate hydrochloride

Structural Information

Molecular Formula
C9H18N2O3
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)N)N
InChI
InChI=1S/C9H18N2O3/c1-9(2,3)14-7(12)5-4-6(10)8(11)13/h6H,4-5,10H2,1-3H3,(H2,11,13)/t6-/m0/s1
InChIKey
BRWIPGSUTYVUBF-LURJTMIESA-N
Compound name
tert-butyl (4S)-4,5-diamino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

473
Patents

202.13174 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.139016 147.9
[M+Na]+ 225.120958 152.6
[M-H]- 201.124464 147.1
[M+NH4]+ 220.165563 165.9
[M+K]+ 241.094898 153.0
[M+H-H2O]+ 185.129000 142.6
[M+HCOO]- 247.129941 168.1
[M+CH3COO]- 261.145591 190.6
[M+Na-2H]- 223.106406 148.7
[M]+ 202.13119142 146.9
[M]- 202.13228858 146.9
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