CID 66519979

1217456-17-1

Structural Information

Molecular Formula
C13H17N3O3
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C13H17N3O3/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKey
OHSZZGXUYAWJQW-NSHDSACASA-N
Compound name
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

263.12698 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.134256 159.2
[M+Na]+ 286.116198 164.0
[M-H]- 262.119704 163.9
[M+NH4]+ 281.160803 175.1
[M+K]+ 302.090138 158.3
[M+H-H2O]+ 246.124240 156.8
[M+HCOO]- 308.125181 185.1
[M+CH3COO]- 322.140831 197.9
[M+Na-2H]- 284.101646 166.6
[M]+ 263.12643142 158.5
[M]- 263.12752858 158.5
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