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 185.6
[M+Na]+ 398.07812 192.8
[M-H]- 374.08162 191.2
[M+NH4]+ 393.12272 197.5
[M+K]+ 414.05206 184.7
[M+H-H2O]+ 358.08616 182.3
[M+HCOO]- 420.08710 199.6
[M+CH3COO]- 434.10275 211.3
[M+Na-2H]- 396.06357 185.9
[M]+ 375.08835 188.2
[M]- 375.08945 188.2
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.