CID 3076209

Brn 4747631

Structural Information

Molecular Formula
C13H14INO2
SMILES
CN(C)CC#CCOC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C13H14INO2/c1-15(2)8-3-4-9-17-13(16)11-6-5-7-12(14)10-11/h5-7,10H,8-9H2,1-2H3
InChIKey
JPNCLQATIZYJRU-UHFFFAOYSA-N
Compound name
4-(dimethylamino)but-2-ynyl 3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.00693 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.01421 165.2
[M+Na]+ 365.99615 169.2
[M+NH4]+ 361.04075 165.3
[M+K]+ 381.97009 163.1
[M-H]- 341.99965 154.1
[M+Na-2H]- 363.98160 156.5
[M]+ 343.00638 160.8
[M]- 343.00748 160.8
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.