CID 54833

Amflutizole

Structural Information

Molecular Formula
C11H7F3N2O2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NSC(=C2N)C(=O)O
InChI
InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)
InChIKey
KVMCEGAWQYTFKC-UHFFFAOYSA-N
Compound name
4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

454
Patents

288.01804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.025316 156.8
[M+Na]+ 311.007258 166.7
[M-H]- 287.010764 157.8
[M+NH4]+ 306.051863 172.5
[M+K]+ 326.981198 161.5
[M+H-H2O]+ 271.015300 148.0
[M+HCOO]- 333.016241 170.3
[M+CH3COO]- 347.031891 196.5
[M+Na-2H]- 308.992706 156.2
[M]+ 288.01749142 153.9
[M]- 288.01858858 153.9
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