CID 6477393

Nsc658114

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1C#CCC(/C=C\CCCCC1=O)OCOC
InChI
InChI=1S/C15H22O3/c1-13-8-7-10-14(18-12-17-2)9-5-3-4-6-11-15(13)16/h5,9,13-14H,3-4,6,10-12H2,1-2H3/b9-5-
InChIKey
MZBINVXLODRUGH-UITAMQMPSA-N
Compound name
(7Z)-6-(methoxymethoxy)-2-methylcyclododec-7-en-3-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 157.6
[M+Na]+ 273.14611 161.5
[M-H]- 249.14961 158.1
[M+NH4]+ 268.19071 172.1
[M+K]+ 289.12005 161.0
[M+H-H2O]+ 233.15415 154.6
[M+HCOO]- 295.15509 175.8
[M+CH3COO]- 309.17074 189.3
[M+Na-2H]- 271.13156 158.3
[M]+ 250.15634 153.3
[M]- 250.15744 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.