CID 32802

Nadic methyl anhydride

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC12CC(C=C1)C3C2C(=O)OC3=O

InChI

InChI=1S/C10H10O3/c1-10-3-2-5(4-10)6-7(10)9(12)13-8(6)11/h2-3,5-7H,4H2,1H3

InChIKey

KNRCVAANTQNTPT-UHFFFAOYSA-N

Compound name

1-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 4326
Patents: 178.06299 Da
Monoisotopic Mass: 1.2
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]+	179.070266	135.8
[M+Na]+	201.052208	146.7
[M-H]-	177.055714	141.4
[M+NH4]+	196.096813	164.8
[M+K]+	217.026148	145.1
[M+H-H2O]+	161.060250	134.3
[M+HCOO]-	223.061191	157.3
[M+CH3COO]-	237.076841	151.2
[M+Na-2H]-	199.037656	140.3
[M]+	178.06244142	138.6
[M]-	178.06353858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe