CID 118071

86937-80-6

Structural Information

Molecular Formula
C14H18N2O6
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKey
XBQADBXCNQPHHY-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1434
Patents

310.1165 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 166.4
[M+Na]+ 333.10572 174.2
[M+NH4]+ 328.15032 170.2
[M+K]+ 349.07966 175.3
[M-H]- 309.10922 165.9
[M+Na-2H]- 331.09117 168.5
[M]+ 310.11595 166.8
[M]- 310.11705 166.8
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