CID 3671650

617697-14-0

Structural Information

Molecular Formula
C17H17IN2O3S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)I)C(=O)CCS2)C
InChI
InChI=1S/C17H17IN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)8-9-24-17)15(14)11-4-6-12(18)7-5-11/h4-7,15H,3,8-9H2,1-2H3
InChIKey
VWOFLUSJSLOCFR-UHFFFAOYSA-N
Compound name
ethyl 6-(4-iodophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.00046 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.00774 181.0
[M+Na]+ 478.98968 181.7
[M-H]- 454.99318 178.2
[M+NH4]+ 474.03428 188.5
[M+K]+ 494.96362 182.9
[M+H-H2O]+ 438.99772 168.8
[M+HCOO]- 500.99866 187.4
[M+CH3COO]- 515.01431 218.8
[M+Na-2H]- 476.97513 169.7
[M]+ 455.99991 180.3
[M]- 456.00101 180.3
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.