CID 378538

Nsc661172

Structural Information

Molecular Formula
C17H16N4O4S2
SMILES
COC(=O)CSC1=NC2=C(C(=C(N2)SC)C(=O)N)C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O4S2/c1-25-10(22)8-27-17-20-14-12(11(13(18)23)15(19-14)26-2)16(24)21(17)9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3,(H2,18,23)
InChIKey
GMGWXHOWYQXHQW-UHFFFAOYSA-N
Compound name
methyl 2-[(5-carbamoyl-6-methylsulfanyl-4-oxo-3-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0613 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06858 189.4
[M+Na]+ 427.05052 199.7
[M-H]- 403.05402 192.4
[M+NH4]+ 422.09512 199.1
[M+K]+ 443.02446 192.5
[M+H-H2O]+ 387.05856 182.3
[M+HCOO]- 449.05950 198.6
[M+CH3COO]- 463.07515 219.4
[M+Na-2H]- 425.03597 188.1
[M]+ 404.06075 196.1
[M]- 404.06185 196.1
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.