CID 9576809

129393-59-5

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC/C(=N\OCCCC1=CC=CC=C1)/C(=O)O
InChI
InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)/b14-12+
InChIKey
TVHDNHNLJMQXMI-WYMLVPIESA-N
Compound name
(2E)-2-(3-phenylpropoxyimino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

235.12085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 154.5
[M+Na]+ 258.110068 159.2
[M-H]- 234.113574 157.4
[M+NH4]+ 253.154673 171.5
[M+K]+ 274.084008 157.6
[M+H-H2O]+ 218.118110 147.3
[M+HCOO]- 280.119051 177.8
[M+CH3COO]- 294.134701 193.6
[M+Na-2H]- 256.095516 158.3
[M]+ 235.12030142 156.6
[M]- 235.12139858 156.6
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

No patent data available for this compound.