CID 4980827

187998-93-2

Structural Information

Molecular Formula
C12H10ClNO3S
SMILES
CC1=C(SC(=N1)COC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H10ClNO3S/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKey
WLJAYARWCGSCFD-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

283.007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01428 158.8
[M+Na]+ 305.99622 169.2
[M-H]- 281.99972 164.1
[M+NH4]+ 301.04082 176.3
[M+K]+ 321.97016 164.1
[M+H-H2O]+ 266.00426 153.1
[M+HCOO]- 328.00520 172.0
[M+CH3COO]- 342.02085 193.0
[M+Na-2H]- 303.98167 158.4
[M]+ 283.00645 165.1
[M]- 283.00755 165.1
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

patents stripe