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

1456
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 167.3
[M+Na]+ 333.10572 170.8
[M-H]- 309.10922 169.3
[M+NH4]+ 328.15032 179.9
[M+K]+ 349.07966 166.3
[M+H-H2O]+ 293.11376 165.4
[M+HCOO]- 355.11470 187.7
[M+CH3COO]- 369.13035 197.8
[M+Na-2H]- 331.09117 171.6
[M]+ 310.11595 167.1
[M]- 310.11705 167.1
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