CID 77217

Boc-gly-onp

Structural Information

Molecular Formula
C13H16N2O6
SMILES
CC(C)(C)OC(=O)NCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-8-11(16)20-10-6-4-9(5-7-10)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKey
YQLQFFHXBLDWLW-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
Patents

296.10083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.108106 163.9
[M+Na]+ 319.090048 168.6
[M-H]- 295.093554 167.5
[M+NH4]+ 314.134653 177.9
[M+K]+ 335.063988 164.5
[M+H-H2O]+ 279.098090 161.8
[M+HCOO]- 341.099031 187.0
[M+CH3COO]- 355.114681 195.9
[M+Na-2H]- 317.075496 170.2
[M]+ 296.10028142 165.7
[M]- 296.10137858 165.7
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