CID 102518

Pent-2-yne-1,4-diol

Structural Information

Molecular Formula
C5H8O2
SMILES
CC(C#CCO)O
InChI
InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h5-7H,4H2,1H3
InChIKey
WYMDIPTZPQAKJW-UHFFFAOYSA-N
Compound name
pent-2-yne-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

100.05243 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.059706 120.0
[M+Na]+ 123.041648 129.2
[M-H]- 99.045154 117.7
[M+NH4]+ 118.086253 139.8
[M+K]+ 139.015588 127.8
[M+H-H2O]+ 83.049690 110.5
[M+HCOO]- 145.050631 135.5
[M+CH3COO]- 159.066281 170.9
[M+Na-2H]- 121.027096 124.8
[M]+ 100.05188142 113.6
[M]- 100.05297858 113.6
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