CID 95507

31857-86-0

Structural Information

Molecular Formula
C6H9ClO
SMILES
CCC(C)(C#CCl)O
InChI
InChI=1S/C6H9ClO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3
InChIKey
QEAYVMNOZPBEII-UHFFFAOYSA-N
Compound name
1-chloro-3-methylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.0342 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.041476 126.7
[M+Na]+ 155.023418 137.4
[M-H]- 131.026924 125.8
[M+NH4]+ 150.068023 147.0
[M+K]+ 170.997358 133.9
[M+H-H2O]+ 115.031460 118.3
[M+HCOO]- 177.032401 138.6
[M+CH3COO]- 191.048051 177.9
[M+Na-2H]- 153.008866 132.8
[M]+ 132.03365142 122.8
[M]- 132.03474858 122.8
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