CID 26631

14313-51-0

Structural Information

Molecular Formula
C12H12INO3
SMILES
COC1=CC=C(C=C1)NC(=O)OCC#CCI
InChI
InChI=1S/C12H12INO3/c1-16-11-6-4-10(5-7-11)14-12(15)17-9-3-2-8-13/h4-7H,8-9H2,1H3,(H,14,15)
InChIKey
HLSLTRJZIMUVRV-UHFFFAOYSA-N
Compound name
4-iodobut-2-ynyl N-(4-methoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.98618 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.99346 167.3
[M+Na]+ 367.97540 169.4
[M-H]- 343.97890 162.7
[M+NH4]+ 363.02000 178.3
[M+K]+ 383.94934 171.3
[M+H-H2O]+ 327.98344 151.6
[M+HCOO]- 389.98438 180.9
[M+CH3COO]- 404.00003 205.1
[M+Na-2H]- 365.96085 159.2
[M]+ 344.98563 161.8
[M]- 344.98673 161.8
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.