CID 9884820

Bms 753

Structural Information

Molecular Formula
C21H21NO4
SMILES
CC1(C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(C1=O)(C)C)C
InChI
InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
InChIKey
KFBPBWUZXBYJDG-UHFFFAOYSA-N
Compound name
4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

478
Patents

351.14706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 181.1
[M+Na]+ 374.13628 192.2
[M+NH4]+ 369.18088 190.1
[M+K]+ 390.11022 184.8
[M-H]- 350.13978 183.7
[M+Na-2H]- 372.12173 188.2
[M]+ 351.14651 183.5
[M]- 351.14761 183.5
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