CID 24801581

4-[2-(diethylamino)ethylcarbamoyl]-2-iodobenzoic acid

Structural Information

Molecular Formula
C14H19IN2O3
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1)C(=O)O)I
InChI
InChI=1S/C14H19IN2O3/c1-3-17(4-2)8-7-16-13(18)10-5-6-11(14(19)20)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKey
FIECENUGDKHJAD-UHFFFAOYSA-N
Compound name
4-[2-(diethylamino)ethylcarbamoyl]-2-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.04404 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05132 183.7
[M+Na]+ 413.03326 181.3
[M-H]- 389.03676 179.9
[M+NH4]+ 408.07786 194.0
[M+K]+ 429.00720 185.6
[M+H-H2O]+ 373.04130 172.4
[M+HCOO]- 435.04224 200.9
[M+CH3COO]- 449.05789 214.9
[M+Na-2H]- 411.01871 171.4
[M]+ 390.04349 182.6
[M]- 390.04459 182.6
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.