CID 95569

1,3-pentanediol, 2,2,4-trimethyl-, diformate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CC(C)C(C(C)(C)COC=O)OC=O

InChI

InChI=1S/C10H18O4/c1-8(2)9(14-7-12)10(3,4)5-13-6-11/h6-9H,5H2,1-4H3

InChIKey

JJSQUEVEQCZSTG-UHFFFAOYSA-N

Compound name

(3-formyloxy-2,2,4-trimethylpentyl) formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.12051 Da
Monoisotopic Mass: 2.6
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]+	203.12779	145.3
[M+Na]+	225.10973	151.4
[M-H]-	201.11323	145.4
[M+NH4]+	220.15433	164.5
[M+K]+	241.08367	152.2
[M+H-H2O]+	185.11777	140.7
[M+HCOO]-	247.11871	165.7
[M+CH3COO]-	261.13436	187.3
[M+Na-2H]-	223.09518	148.8
[M]+	202.11996	150.9
[M]-	202.12106	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe