CID 25125529

Omzotirome

Structural Information

Molecular Formula
C19H24N2O3
SMILES
CC1=CC(=C2CCCC2=C1O)CC3=C(N(N=C3C)CCC(=O)O)C
InChI
InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)
InChIKey
OFUOCIUIWKDKPA-UHFFFAOYSA-N
Compound name
3-[4-[(7-hydroxy-6-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3,5-dimethylpyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

26
Patents

328.17868 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18596 180.5
[M+Na]+ 351.16790 189.1
[M-H]- 327.17140 184.0
[M+NH4]+ 346.21250 195.9
[M+K]+ 367.14184 184.0
[M+H-H2O]+ 311.17594 173.8
[M+HCOO]- 373.17688 197.2
[M+CH3COO]- 387.19253 208.8
[M+Na-2H]- 349.15335 176.5
[M]+ 328.17813 183.1
[M]- 328.17923 183.1
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