CID 166453015

Methyl 6-formylspiro[3.3]heptane-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

COC(=O)C1CC2(C1)CC(C2)C=O

InChI

InChI=1S/C10H14O3/c1-13-9(12)8-4-10(5-8)2-7(3-10)6-11/h6-8H,2-5H2,1H3

InChIKey

NMZGKUNKDGMICG-UHFFFAOYSA-N

Compound name

methyl 6-formylspiro[3.3]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.0943 Da
Monoisotopic Mass: 0.6
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]+	183.101576	130.9
[M+Na]+	205.083518	135.3
[M-H]-	181.087024	136.4
[M+NH4]+	200.128123	139.6
[M+K]+	221.057458	140.2
[M+H-H2O]+	165.091560	118.3
[M+HCOO]-	227.092501	148.9
[M+CH3COO]-	241.108151	193.3
[M+Na-2H]-	203.068966	135.3
[M]+	182.09375142	147.7
[M]-	182.09484858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe