CID 101043814

1-hydroxyhept-6-yn-3-one

Structural Information

Molecular Formula
C7H10O2
SMILES
C#CCCC(=O)CCO
InChI
InChI=1S/C7H10O2/c1-2-3-4-7(9)5-6-8/h1,8H,3-6H2
InChIKey
ZQZAQQAINFKNQT-UHFFFAOYSA-N
Compound name
1-hydroxyhept-6-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

126.06808 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.6
[M+Na]+ 149.05730 135.3
[M+NH4]+ 144.10190 129.4
[M+K]+ 165.03124 127.6
[M-H]- 125.06080 116.5
[M+Na-2H]- 147.04275 126.2
[M]+ 126.06753 123.3
[M]- 126.06863 123.3
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