CID 6439292

Phthoxazolin

Structural Information

Molecular Formula
C16H22N2O3
SMILES
C/C(=C/C=C\C=C\CC1=CN=CO1)/[C@H](C(C)(C)C(=O)N)O
InChI
InChI=1S/C16H22N2O3/c1-12(14(19)16(2,3)15(17)20)8-6-4-5-7-9-13-10-18-11-21-13/h4-8,10-11,14,19H,9H2,1-3H3,(H2,17,20)/b6-4-,7-5+,12-8-/t14-/m1/s1
InChIKey
MRTUFVRJHFZVOT-FJOYPXEJSA-N
Compound name
(3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

3
Patents

290.16306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.170336 174.1
[M+Na]+ 313.152278 177.9
[M-H]- 289.155784 174.3
[M+NH4]+ 308.196883 187.2
[M+K]+ 329.126218 175.2
[M+H-H2O]+ 273.160320 167.2
[M+HCOO]- 335.161261 190.6
[M+CH3COO]- 349.176911 200.4
[M+Na-2H]- 311.137726 173.3
[M]+ 290.16251142 173.4
[M]- 290.16360858 173.4
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