CID 115423223

2-(3-chlorophenylamino)-5-methylthiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9ClN2O2S
SMILES
CC1=C(N=C(S1)NC2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C11H9ClN2O2S/c1-6-9(10(15)16)14-11(17-6)13-8-4-2-3-7(12)5-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
AXBQILFRSRYGCI-UHFFFAOYSA-N
Compound name
2-(3-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.00732 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.014596 155.6
[M+Na]+ 290.996538 165.8
[M-H]- 267.000044 161.0
[M+NH4]+ 286.041143 173.4
[M+K]+ 306.970478 160.1
[M+H-H2O]+ 251.004580 149.9
[M+HCOO]- 313.005521 169.9
[M+CH3COO]- 327.021171 192.9
[M+Na-2H]- 288.981986 156.2
[M]+ 268.00677142 159.5
[M]- 268.00786858 159.5
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.