CID 94973

2,4-hexadiyne-1,6-diol

Structural Information

Molecular Formula
C6H6O2
SMILES
C(C#CC#CCO)O
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
InChIKey
JXMQYKBAZRDVTC-UHFFFAOYSA-N
Compound name
hexa-2,4-diyne-1,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1150
Patents

110.03678 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 136.1
[M+Na]+ 133.02600 146.0
[M-H]- 109.02950 135.7
[M+NH4]+ 128.07060 150.4
[M+K]+ 148.99994 143.2
[M+H-H2O]+ 93.034040 123.7
[M+HCOO]- 155.03498 145.0
[M+CH3COO]- 169.05063 195.0
[M+Na-2H]- 131.01145 139.0
[M]+ 110.03623 127.3
[M]- 110.03733 127.3
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