CID 123738375

2089257-11-2

Structural Information

Molecular Formula
C14H18N2O6
SMILES
CC(C)(C)OC(=O)NC(C)(C1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H18N2O6/c1-13(2,3)22-12(19)15-14(4,11(17)18)9-6-5-7-10(8-9)16(20)21/h5-8H,1-4H3,(H,15,19)(H,17,18)
InChIKey
WFKULWMLCIGTKJ-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.1165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 165.7
[M+Na]+ 333.10572 169.8
[M-H]- 309.10922 168.0
[M+NH4]+ 328.15032 178.4
[M+K]+ 349.07966 165.4
[M+H-H2O]+ 293.11376 164.4
[M+HCOO]- 355.11470 185.5
[M+CH3COO]- 369.13035 197.3
[M+Na-2H]- 331.09117 172.8
[M]+ 310.11595 165.6
[M]- 310.11705 165.6
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