CID 3729686

618075-67-5

Structural Information

Molecular Formula
C17H17N3O5S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H17N3O5S/c1-4-12-15(21)19-14(10-7-5-6-8-11(10)20(23)24)13(16(22)25-3)9(2)18-17(19)26-12/h5-8,12,14H,4H2,1-3H3
InChIKey
GCXQDNKTAOBCIV-UHFFFAOYSA-N
Compound name
methyl 2-ethyl-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0889 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09618 183.6
[M+Na]+ 398.07812 195.6
[M+NH4]+ 393.12272 189.4
[M+K]+ 414.05206 193.0
[M-H]- 374.08162 186.4
[M+Na-2H]- 396.06357 186.6
[M]+ 375.08835 186.2
[M]- 375.08945 186.2
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

No patent data available for this compound.