CID 9921791

3-iodoprop-1-ynyl n-butylcarbamate

Structural Information

Molecular Formula
C8H12INO2
SMILES
CCCCNC(=O)OC#CCI
InChI
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)
InChIKey
DNKGZSOYWMQDTK-UHFFFAOYSA-N
Compound name
3-iodoprop-1-ynyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

10404
Patents

280.99127 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.998546 150.6
[M+Na]+ 303.980488 152.2
[M-H]- 279.983994 144.1
[M+NH4]+ 299.025093 164.1
[M+K]+ 319.954428 156.0
[M+H-H2O]+ 263.988530 136.4
[M+HCOO]- 325.989471 164.1
[M+CH3COO]- 340.005121 196.2
[M+Na-2H]- 301.965936 143.1
[M]+ 280.99072142 145.0
[M]- 280.99181858 145.0
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