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

5954
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 152.6
[M+Na]+ 276.03010 161.5
[M-H]- 252.03360 155.1
[M+NH4]+ 271.07470 170.8
[M+K]+ 292.00404 157.6
[M+H-H2O]+ 236.03814 147.8
[M+HCOO]- 298.03908 166.5
[M+CH3COO]- 312.05473 183.6
[M+Na-2H]- 274.01555 153.3
[M]+ 253.04033 153.5
[M]- 253.04143 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.