CID 6433761

Cinmetacin

Structural Information

Molecular Formula
C21H19NO4
SMILES
CC1=C(C2=C(N1C(=O)/C=C/C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O
InChI
InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+
InChIKey
NKPPORKKCMYYTO-DHZHZOJOSA-N
Compound name
2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5148
Patents

349.1314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 182.9
[M+Na]+ 372.12062 196.5
[M+NH4]+ 367.16522 188.9
[M+K]+ 388.09456 191.5
[M-H]- 348.12412 185.0
[M+Na-2H]- 370.10607 188.4
[M]+ 349.13085 185.3
[M]- 349.13195 185.3
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