CID 6433540

Brn 3388960

Structural Information

Molecular Formula
C16H21NO4
SMILES
CCC(CC)C(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)O
InChI
InChI=1S/C16H21NO4/c1-4-12(5-2)15(18)17-14(16(19)20)10-11-6-8-13(21-3)9-7-11/h6-10,12H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b14-10-
InChIKey
JCYZVGSOOTYDNJ-UVTDQMKNSA-N
Compound name
(Z)-2-(2-ethylbutanoylamino)-3-(4-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14706 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 170.0
[M+Na]+ 314.13628 173.7
[M-H]- 290.13978 171.5
[M+NH4]+ 309.18088 184.1
[M+K]+ 330.11022 171.7
[M+H-H2O]+ 274.14432 162.9
[M+HCOO]- 336.14526 189.2
[M+CH3COO]- 350.16091 203.8
[M+Na-2H]- 312.12173 168.7
[M]+ 291.14651 171.1
[M]- 291.14761 171.1
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

No patent data available for this compound.