CID 72790463

Benzyl 2-{[(tert-butoxy)carbonyl]amino}but-3-enoate

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)NC(C=C)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h5-10,13H,1,11H2,2-4H3,(H,17,19)
InChIKey
STOSCTZEMODUNK-UHFFFAOYSA-N
Compound name
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 169.5
[M+Na]+ 314.136278 173.6
[M-H]- 290.139784 172.4
[M+NH4]+ 309.180883 184.4
[M+K]+ 330.110218 172.4
[M+H-H2O]+ 274.144320 162.6
[M+HCOO]- 336.145261 189.7
[M+CH3COO]- 350.160911 203.1
[M+Na-2H]- 312.121726 171.6
[M]+ 291.14651142 172.1
[M]- 291.14760858 172.1
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.