CID 18930710

179003-02-2

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)C(=O)OC
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-8-11-6-5-7-12(10-11)13(17)19-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)
InChIKey
GDNVJKURBWWZMR-UHFFFAOYSA-N
Compound name
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

279.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.8
[M+Na]+ 302.13628 171.3
[M-H]- 278.13978 169.3
[M+NH4]+ 297.18088 181.8
[M+K]+ 318.11022 170.5
[M+H-H2O]+ 262.14432 159.3
[M+HCOO]- 324.14526 187.3
[M+CH3COO]- 338.16091 201.3
[M+Na-2H]- 300.12173 169.0
[M]+ 279.14651 169.9
[M]- 279.14761 169.9
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

patents stripe