CID 207271

3-butyn-2-ol, 4-chloro-2-methyl-

Structural Information

Molecular Formula
C5H7ClO
SMILES
CC(C)(C#CCl)O
InChI
InChI=1S/C5H7ClO/c1-5(2,7)3-4-6/h7H,1-2H3
InChIKey
MEPXEEKWGQKRHI-UHFFFAOYSA-N
Compound name
4-chloro-2-methylbut-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

118.01854 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.025816 122.7
[M+Na]+ 141.007758 133.7
[M-H]- 117.011264 121.9
[M+NH4]+ 136.052363 143.4
[M+K]+ 156.981698 130.5
[M+H-H2O]+ 101.015800 114.5
[M+HCOO]- 163.016741 134.8
[M+CH3COO]- 177.032391 175.2
[M+Na-2H]- 138.993206 129.3
[M]+ 118.01799142 118.4
[M]- 118.01908858 118.4
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