CID 231273

3,3-dichloroprop-2-en-1-ol

Structural Information

Molecular Formula
C3H4Cl2O
SMILES
C(C=C(Cl)Cl)O
InChI
InChI=1S/C3H4Cl2O/c4-3(5)1-2-6/h1,6H,2H2
InChIKey
KJEGVVJINLACNZ-UHFFFAOYSA-N
Compound name
3,3-dichloroprop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

458
Patents

125.96392 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.971196 118.2
[M+Na]+ 148.953138 127.4
[M-H]- 124.956644 116.9
[M+NH4]+ 143.997743 140.9
[M+K]+ 164.927078 123.5
[M+H-H2O]+ 108.961180 116.6
[M+HCOO]- 170.962121 131.3
[M+CH3COO]- 184.977771 165.7
[M+Na-2H]- 146.938586 124.1
[M]+ 125.96337142 118.9
[M]- 125.96446858 118.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe