CID 10299876

Eprotirome

Structural Information

Molecular Formula
C18H17Br2NO5
SMILES
CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O
InChI
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKey
VPCSYAVXDAUHLT-UHFFFAOYSA-N
Compound name
3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

35
References

874
Patents

484.94736 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.95464 183.3
[M+Na]+ 507.93658 190.1
[M-H]- 483.94008 189.5
[M+NH4]+ 502.98118 194.3
[M+K]+ 523.91052 174.7
[M+H-H2O]+ 467.94462 188.0
[M+HCOO]- 529.94556 194.6
[M+CH3COO]- 543.96121 230.0
[M+Na-2H]- 505.92203 182.8
[M]+ 484.94681 217.5
[M]- 484.94791 217.5
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