CID 135413558

Deferitrin

Structural Information

Molecular Formula
C11H11NO4S
SMILES
C[C@@]1(CSC(=N1)C2=C(C=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
InChIKey
OEUUFNIKLCFNLN-LLVKDONJSA-N
Compound name
(4S)-2-(2,4-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

7437
Patents

253.04088 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 153.9
[M+Na]+ 276.03010 164.0
[M+NH4]+ 271.07470 161.8
[M+K]+ 292.00404 158.4
[M-H]- 252.03360 154.3
[M+Na-2H]- 274.01555 159.3
[M]+ 253.04033 155.8
[M]- 253.04143 155.8
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