CID 377093

Nsc658298

Structural Information

Molecular Formula
C17H17N2O3S
SMILES
CCOC(=O)C1=C([N+]2=C(S1)N(C(=O)C3=CC=CC=C32)CC=C)C
InChI
InChI=1S/C17H17N2O3S/c1-4-10-18-15(20)12-8-6-7-9-13(12)19-11(3)14(23-17(18)19)16(21)22-5-2/h4,6-9H,1,5,10H2,2-3H3/q+1
InChIKey
PEHOYMFACWVTSH-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-5-oxo-4-prop-2-enyl-[1,3]thiazolo[3,2-a]quinazolin-10-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.09598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10326 175.8
[M+Na]+ 352.08520 187.9
[M-H]- 328.08870 180.3
[M+NH4]+ 347.12980 192.2
[M+K]+ 368.05914 176.9
[M+H-H2O]+ 312.09324 171.6
[M+HCOO]- 374.09418 191.6
[M+CH3COO]- 388.10983 201.8
[M+Na-2H]- 350.07065 179.7
[M]+ 329.09543 183.5
[M]- 329.09653 183.5
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.