CID 93453

5,7,11-dodecatriyn-1-ol

Structural Information

Molecular Formula
C12H14O
SMILES
C#CCCC#CC#CCCCCO
InChI
InChI=1S/C12H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h1,13H,3-4,9-12H2
InChIKey
TWBPLYADCPQACM-UHFFFAOYSA-N
Compound name
dodeca-5,7,11-triyn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

174.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 159.7
[M+Na]+ 197.09368 167.5
[M-H]- 173.09718 162.1
[M+NH4]+ 192.13828 167.9
[M+K]+ 213.06762 164.0
[M+H-H2O]+ 157.10172 148.5
[M+HCOO]- 219.10266 162.8
[M+CH3COO]- 233.11831 227.0
[M+Na-2H]- 195.07913 158.7
[M]+ 174.10391 152.6
[M]- 174.10501 152.6
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