CID 159665

5-hydroxyindomethacin

Structural Information

Molecular Formula
C18H14ClNO4
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)O
InChI
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
InChIKey
KMLNWQPYFBIALN-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

57
Patents

343.06113 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06841 175.7
[M+Na]+ 366.05035 186.8
[M-H]- 342.05385 181.0
[M+NH4]+ 361.09495 190.6
[M+K]+ 382.02429 180.5
[M+H-H2O]+ 326.05839 169.4
[M+HCOO]- 388.05933 191.0
[M+CH3COO]- 402.07498 206.6
[M+Na-2H]- 364.03580 176.1
[M]+ 343.06058 181.4
[M]- 343.06168 181.4
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