CID 9874938

Cgs-23425

Structural Information

Molecular Formula
C19H21NO5
SMILES
CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)NC(=O)C(=O)O
InChI
InChI=1S/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)
InChIKey
UOJMJBUYXYEPFX-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

776
Patents

343.14197 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14925 179.8
[M+Na]+ 366.13119 186.2
[M-H]- 342.13469 184.6
[M+NH4]+ 361.17579 191.8
[M+K]+ 382.10513 183.6
[M+H-H2O]+ 326.13923 172.2
[M+HCOO]- 388.14017 198.8
[M+CH3COO]- 402.15582 213.9
[M+Na-2H]- 364.11664 177.7
[M]+ 343.14142 182.0
[M]- 343.14252 182.0
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