CID 114478

13236-00-5

Structural Information

Molecular Formula

C₁₄H₂₄O₇

SMILES

C1C(O1)COCC(CO)(COCC2CO2)COCC3CO3

InChI

InChI=1S/C14H24O7/c15-7-14(8-16-1-11-4-19-11,9-17-2-12-5-20-12)10-18-3-13-6-21-13/h11-13,15H,1-10H2

InChIKey

VTPXYFSCMLIIFK-UHFFFAOYSA-N

Compound name

3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1445
Patents: 304.1522 Da
Monoisotopic Mass: -1.7
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]+	305.159476	181.6
[M+Na]+	327.141418	183.3
[M-H]-	303.144924	189.1
[M+NH4]+	322.186023	177.3
[M+K]+	343.115358	186.7
[M+H-H2O]+	287.149460	175.4
[M+HCOO]-	349.150401	191.3
[M+CH3COO]-	363.166051	218.7
[M+Na-2H]-	325.126866	182.9
[M]+	304.15165142	192.2
[M]-	304.15274858	192.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe