CID 447835

1-(4-iodobenzoyl)-5-methoxy-2-methyl indole-3-acetic acid

Structural Information

Molecular Formula
C19H16INO4
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)I)C=CC(=C2)OC)CC(=O)O
InChI
InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKey
CXBFZYKAVCAPSV-UHFFFAOYSA-N
Compound name
2-[1-(4-iodobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

30
Patents

449.01242 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.01970 185.4
[M+Na]+ 472.00164 187.9
[M-H]- 448.00514 184.2
[M+NH4]+ 467.04624 195.1
[M+K]+ 487.97558 189.5
[M+H-H2O]+ 432.00968 174.0
[M+HCOO]- 494.01062 200.8
[M+CH3COO]- 508.02627 217.6
[M+Na-2H]- 469.98709 174.2
[M]+ 449.01187 187.7
[M]- 449.01297 187.7
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