CID 2764077

2-chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H8ClNO2S
SMILES
CC(C)C1=C(N=C(S1)Cl)C(=O)O
InChI
InChI=1S/C7H8ClNO2S/c1-3(2)5-4(6(10)11)9-7(8)12-5/h3H,1-2H3,(H,10,11)
InChIKey
JBGWUKMKNIMSOU-UHFFFAOYSA-N
Compound name
2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

204.99643 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.003706 139.4
[M+Na]+ 227.985648 149.5
[M-H]- 203.989154 141.5
[M+NH4]+ 223.030253 160.0
[M+K]+ 243.959588 146.0
[M+H-H2O]+ 187.993690 135.2
[M+HCOO]- 249.994631 151.3
[M+CH3COO]- 264.010281 180.2
[M+Na-2H]- 225.971096 138.4
[M]+ 204.99588142 143.6
[M]- 204.99697858 143.6
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