CID 4783

Phenyliodoundecynoate

Structural Information

Molecular Formula
C17H21IO2
SMILES
C1=CC=C(C=C1)OC(=O)CCCCCCCCC#CI
InChI
InChI=1S/C17H21IO2/c18-15-11-6-4-2-1-3-5-10-14-17(19)20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10,14H2
InChIKey
YXYXRFVXKCHITA-UHFFFAOYSA-N
Compound name
phenyl 11-iodoundec-10-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

73
Patents

384.05862 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06590 178.2
[M+Na]+ 407.04784 178.8
[M-H]- 383.05134 172.7
[M+NH4]+ 402.09244 187.9
[M+K]+ 423.02178 178.6
[M+H-H2O]+ 367.05588 162.1
[M+HCOO]- 429.05682 189.5
[M+CH3COO]- 443.07247 212.1
[M+Na-2H]- 405.03329 168.5
[M]+ 384.05807 173.7
[M]- 384.05917 173.7
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.