CID 337146

72083-46-6

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CCOC(=O)C1=CC2=C(N1C)SC(=N2)NC(=O)OCC
InChI
InChI=1S/C12H15N3O4S/c1-4-18-10(16)8-6-7-9(15(8)3)20-11(13-7)14-12(17)19-5-2/h6H,4-5H2,1-3H3,(H,13,14,17)
InChIKey
PQCKMCMCYCYEKX-UHFFFAOYSA-N
Compound name
ethyl 2-(ethoxycarbonylamino)-4-methylpyrrolo[3,2-d][1,3]thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.07834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.085616 166.8
[M+Na]+ 320.067558 176.8
[M-H]- 296.071064 170.3
[M+NH4]+ 315.112163 185.0
[M+K]+ 336.041498 175.1
[M+H-H2O]+ 280.075600 160.6
[M+HCOO]- 342.076541 185.7
[M+CH3COO]- 356.092191 201.4
[M+Na-2H]- 318.053006 166.2
[M]+ 297.07779142 176.3
[M]- 297.07888858 176.3
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.