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

22
Patents

204.99643 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.00371 139.4
[M+Na]+ 227.98565 149.5
[M-H]- 203.98915 141.5
[M+NH4]+ 223.03025 160.0
[M+K]+ 243.95959 146.0
[M+H-H2O]+ 187.99369 135.2
[M+HCOO]- 249.99463 151.3
[M+CH3COO]- 264.01028 180.2
[M+Na-2H]- 225.97110 138.4
[M]+ 204.99588 143.6
[M]- 204.99698 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