CID 44768

1,4-butanediol, 2,3-dichloro-, (+,-)-

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

38
Patents

157.99013 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.997406 126.3
[M+Na]+ 180.979348 134.1
[M-H]- 156.982854 123.6
[M+NH4]+ 176.023953 147.0
[M+K]+ 196.953288 130.5
[M+H-H2O]+ 140.987390 124.7
[M+HCOO]- 202.988331 136.9
[M+CH3COO]- 217.003981 170.4
[M+Na-2H]- 178.964796 129.9
[M]+ 157.98958142 127.2
[M]- 157.99067858 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe