CID 522750

Methyl 2,2-dimethylbutanoate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCC(C)(C)C(=O)OC

InChI

InChI=1S/C7H14O2/c1-5-7(2,3)6(8)9-4/h5H2,1-4H3

InChIKey

IGHXQNDUQCTKSH-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4320
Patents: 130.09938 Da
Monoisotopic Mass: 1.9
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]+	131.106656	127.5
[M+Na]+	153.088598	135.0
[M-H]-	129.092104	128.2
[M+NH4]+	148.133203	150.0
[M+K]+	169.062538	135.8
[M+H-H2O]+	113.096640	123.8
[M+HCOO]-	175.097581	149.2
[M+CH3COO]-	189.113231	173.7
[M+Na-2H]-	151.074046	133.7
[M]+	130.09883142	130.2
[M]-	130.09992858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe