CID 3064746

Brn 5618087

Structural Information

Molecular Formula
C17H16N2O3S2
SMILES
CCOC(=O)CC1=C(C2=C(S1)NC(=S)N(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H16N2O3S2/c1-3-22-13(20)9-12-10(2)14-15(24-12)18-17(23)19(16(14)21)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,23)
InChIKey
SSRRWKUXMFIGJV-UHFFFAOYSA-N
Compound name
ethyl 2-(5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.06024 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06752 180.0
[M+Na]+ 383.04946 192.2
[M-H]- 359.05296 185.0
[M+NH4]+ 378.09406 193.9
[M+K]+ 399.02340 184.4
[M+H-H2O]+ 343.05750 173.6
[M+HCOO]- 405.05844 191.0
[M+CH3COO]- 419.07409 190.9
[M+Na-2H]- 381.03491 178.8
[M]+ 360.05969 187.2
[M]- 360.06079 187.2
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.