CID 22052726

3-methylpent-4-yne-1,3-diol

Structural Information

Molecular Formula
C6H10O2
SMILES
CC(CCO)(C#C)O
InChI
InChI=1S/C6H10O2/c1-3-6(2,8)4-5-7/h1,7-8H,4-5H2,2H3
InChIKey
GGQYQDHVPNLDSQ-UHFFFAOYSA-N
Compound name
3-methylpent-4-yne-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

114.06808 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07536 125.5
[M+Na]+ 137.05730 134.7
[M-H]- 113.06080 123.3
[M+NH4]+ 132.10190 144.8
[M+K]+ 153.03124 133.1
[M+H-H2O]+ 97.065340 116.3
[M+HCOO]- 159.06628 140.2
[M+CH3COO]- 173.08193 174.3
[M+Na-2H]- 135.04275 131.4
[M]+ 114.06753 119.7
[M]- 114.06863 119.7
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