CID 44768

Dl-2,3-dichloro-1,4-butanediol

Structural Information

Molecular Formula

C₄H₈Cl₂O₂

SMILES

C(C(C(CO)Cl)Cl)O

InChI

InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2

InChIKey

BDFQFJDIIIRPBO-UHFFFAOYSA-N

Compound name

2,3-dichlorobutane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 157.99013 Da
Monoisotopic Mass: 0.2
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]+	158.99741	126.3
[M+Na]+	180.97935	134.1
[M-H]-	156.98285	123.6
[M+NH4]+	176.02395	147.0
[M+K]+	196.95329	130.5
[M+H-H2O]+	140.98739	124.7
[M+HCOO]-	202.98833	136.9
[M+CH3COO]-	217.00398	170.4
[M+Na-2H]-	178.96480	129.9
[M]+	157.98958	127.2
[M]-	157.99068	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe