CID 15616

4-nitrophenyl n-((phenylmethoxy)carbonyl)glycinate

Structural Information

Molecular Formula
C16H14N2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
InChIKey
LHFNPUGRSYOPLF-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

164
Patents

330.08517 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09245 172.8
[M+Na]+ 353.07439 176.2
[M-H]- 329.07789 178.9
[M+NH4]+ 348.11899 184.3
[M+K]+ 369.04833 170.6
[M+H-H2O]+ 313.08243 168.2
[M+HCOO]- 375.08337 197.5
[M+CH3COO]- 389.09902 201.4
[M+Na-2H]- 351.05984 178.5
[M]+ 330.08462 173.4
[M]- 330.08572 173.4
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