CID 14601425

Ncq-298

Structural Information

Molecular Formula
C16H23IN2O4
SMILES
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2O)I)OC)OC
InChI
InChI=1S/C16H23IN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKey
BKJGKGPGPACEQW-JTQLQIEISA-N
Compound name
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

37
Patents

434.07025 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07753 188.4
[M+Na]+ 457.05947 187.3
[M-H]- 433.06297 185.4
[M+NH4]+ 452.10407 197.6
[M+K]+ 473.03341 190.5
[M+H-H2O]+ 417.06751 177.0
[M+HCOO]- 479.06845 202.7
[M+CH3COO]- 493.08410 217.1
[M+Na-2H]- 455.04492 174.2
[M]+ 434.06970 187.5
[M]- 434.07080 187.5
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