CID 51665

Zami 1305

Structural Information

Molecular Formula
C14H22N2O4
SMILES
CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)[N+](=O)[O-]
InChI
InChI=1S/C14H22N2O4/c1-10-6-5-7-12(13(10)16(18)19)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3
InChIKey
NQYPBNSEXJIHEM-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(3-methyl-2-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

2
Patents

282.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16524 165.0
[M+Na]+ 305.14718 169.6
[M-H]- 281.15068 167.2
[M+NH4]+ 300.19178 179.4
[M+K]+ 321.12112 163.9
[M+H-H2O]+ 265.15522 163.3
[M+HCOO]- 327.15616 186.5
[M+CH3COO]- 341.17181 196.5
[M+Na-2H]- 303.13263 170.3
[M]+ 282.15741 165.3
[M]- 282.15851 165.3
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