CID 5325907

2-hydrogen 1-methyl (1s,2r)-1,2,3,6-tetrahydrophthalate

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

COC(=O)[C@H]1CC=CC[C@H]1C(=O)O

InChI

InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s1

InChIKey

MYYLMIDEMAPSGH-RQJHMYQMSA-N

Compound name

(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 160
Patents: 184.07356 Da
Monoisotopic Mass: 0.8
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]+	185.08084	137.4
[M+Na]+	207.06278	143.3
[M-H]-	183.06628	139.4
[M+NH4]+	202.10738	156.4
[M+K]+	223.03672	142.8
[M+H-H2O]+	167.07082	132.1
[M+HCOO]-	229.07176	156.9
[M+CH3COO]-	243.08741	178.1
[M+Na-2H]-	205.04823	140.1
[M]+	184.07301	136.1
[M]-	184.07411	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe