CID 11310252

O-desmethyl-n-deschlorobenzoyl indomethacin

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1=C(C2=C(N1)C=CC(=C2)O)CC(=O)O
InChI
InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)
InChIKey
FDADMESSMPJUJC-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

205.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 142.3
[M+Na]+ 228.06312 152.5
[M-H]- 204.06662 142.7
[M+NH4]+ 223.10772 161.3
[M+K]+ 244.03706 148.1
[M+H-H2O]+ 188.07116 137.1
[M+HCOO]- 250.07210 162.2
[M+CH3COO]- 264.08775 179.3
[M+Na-2H]- 226.04857 146.4
[M]+ 205.07335 143.0
[M]- 205.07445 143.0
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