CID 26583

4-iodo-2-butynyl octylcarbamate

Structural Information

Molecular Formula
C13H22INO2
SMILES
CCCCCCCCNC(=O)OCC#CCI
InChI
InChI=1S/C13H22INO2/c1-2-3-4-5-6-8-11-15-13(16)17-12-9-7-10-14/h2-6,8,10-12H2,1H3,(H,15,16)
InChIKey
MBNMIHDVVCMOHN-UHFFFAOYSA-N
Compound name
4-iodobut-2-ynyl N-octylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06952 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07680 171.2
[M+Na]+ 374.05874 171.1
[M-H]- 350.06224 164.0
[M+NH4]+ 369.10334 182.4
[M+K]+ 390.03268 173.7
[M+H-H2O]+ 334.06678 156.2
[M+HCOO]- 396.06772 183.3
[M+CH3COO]- 410.08337 208.9
[M+Na-2H]- 372.04419 161.4
[M]+ 351.06897 167.2
[M]- 351.07007 167.2
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.