CID 79073745

Methyl 4-chloro-2-cyclopropyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C8H8ClNO2S
SMILES
COC(=O)C1=C(N=C(S1)C2CC2)Cl
InChI
InChI=1S/C8H8ClNO2S/c1-12-8(11)5-6(9)10-7(13-5)4-2-3-4/h4H,2-3H2,1H3
InChIKey
LBELSOFZUXTBKJ-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-cyclopropyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.99643 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.00371 139.5
[M+Na]+ 239.98565 151.2
[M-H]- 215.98915 146.4
[M+NH4]+ 235.03025 155.4
[M+K]+ 255.95959 146.8
[M+H-H2O]+ 199.99369 133.9
[M+HCOO]- 261.99463 154.1
[M+CH3COO]- 276.01028 186.0
[M+Na-2H]- 237.97110 140.2
[M]+ 216.99588 147.2
[M]- 216.99698 147.2
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