CID 6366494

Baxitozine

Structural Information

Molecular Formula

C₁₃H₁₄O₆

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b5-4+

InChIKey

PVCWLTQMJSUKGZ-SNAWJCMRSA-N

Compound name

(E)-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 266.07904 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.08632	157.4
[M+Na]+	289.06826	167.7
[M+NH4]+	284.11286	162.0
[M+K]+	305.04220	164.2
[M-H]-	265.07176	156.0
[M+Na-2H]-	287.05371	160.1
[M]+	266.07849	158.0
[M]-	266.07959	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe