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 166.4
[M+Na]+ 365.99615 168.4
[M-H]- 341.99965 162.9
[M+NH4]+ 361.04075 178.0
[M+K]+ 381.97009 170.6
[M+H-H2O]+ 326.00419 150.6
[M+HCOO]- 388.00513 180.0
[M+CH3COO]- 402.02078 209.4
[M+Na-2H]- 363.98160 157.4
[M]+ 343.00638 161.2
[M]- 343.00748 161.2
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.