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]+ 311.123776 165.7
[M+Na]+ 333.105718 169.8
[M-H]- 309.109224 168.0
[M+NH4]+ 328.150323 178.4
[M+K]+ 349.079658 165.4
[M+H-H2O]+ 293.113760 164.4
[M+HCOO]- 355.114701 185.5
[M+CH3COO]- 369.130351 197.3
[M+Na-2H]- 331.091166 172.8
[M]+ 310.11595142 165.6
[M]- 310.11704858 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