CID 131277137

Methyl 5-amino-3-chloroisothiazole-4-carboxylate

Structural Information

Molecular Formula
C5H5ClN2O2S
SMILES
COC(=O)C1=C(SN=C1Cl)N
InChI
InChI=1S/C5H5ClN2O2S/c1-10-5(9)2-3(6)8-11-4(2)7/h7H2,1H3
InChIKey
OUJGEDWCWCVBHT-UHFFFAOYSA-N
Compound name
methyl 5-amino-3-chloro-1,2-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.97603 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98331 135.4
[M+Na]+ 214.96525 146.1
[M-H]- 190.96875 138.4
[M+NH4]+ 210.00985 156.7
[M+K]+ 230.93919 143.0
[M+H-H2O]+ 174.97329 130.6
[M+HCOO]- 236.97423 150.7
[M+CH3COO]- 250.98988 179.4
[M+Na-2H]- 212.95070 136.3
[M]+ 191.97548 139.4
[M]- 191.97658 139.4
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.