CID 5465776

Nsc661173

Structural Information

Molecular Formula
C12H11ClN4O2S
SMILES
CCOC(=O)CSC1=C(C2=C(N1)N=C(N=C2Cl)C)C#N
InChI
InChI=1S/C12H11ClN4O2S/c1-3-19-8(18)5-20-12-7(4-14)9-10(13)15-6(2)16-11(9)17-12/h3,5H2,1-2H3,(H,15,16,17)
InChIKey
NTLTYMXTIUOUGZ-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chloro-5-cyano-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0291 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.03638 168.1
[M+Na]+ 333.01832 181.5
[M-H]- 309.02182 167.9
[M+NH4]+ 328.06292 181.5
[M+K]+ 348.99226 175.6
[M+H-H2O]+ 293.02636 154.8
[M+HCOO]- 355.02730 175.2
[M+CH3COO]- 369.04295 209.9
[M+Na-2H]- 331.00377 168.1
[M]+ 310.02855 170.4
[M]- 310.02965 170.4
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.