CID 4661145

Methyl 2-{[(benzyloxy)carbonyl]amino}but-3-enoate

Structural Information

Molecular Formula
C13H15NO4
SMILES
COC(=O)C(C=C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H15NO4/c1-3-11(12(15)17-2)14-13(16)18-9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,14,16)
InChIKey
YDGRSOXTMWVLOJ-UHFFFAOYSA-N
Compound name
methyl 2-(phenylmethoxycarbonylamino)but-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

249.10011 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 156.5
[M+Na]+ 272.08933 161.4
[M-H]- 248.09283 159.6
[M+NH4]+ 267.13393 173.0
[M+K]+ 288.06327 160.4
[M+H-H2O]+ 232.09737 149.5
[M+HCOO]- 294.09831 179.3
[M+CH3COO]- 308.11396 194.4
[M+Na-2H]- 270.07478 159.2
[M]+ 249.09956 158.6
[M]- 249.10066 158.6
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