CID 5465777

Nsc661174

Structural Information

Molecular Formula
C17H15N5O2S
SMILES
CC1=NC2=C(C(=C(N2)SCC(=O)OC)C#N)C(=N1)NC3=CC=CC=C3
InChI
InChI=1S/C17H15N5O2S/c1-10-19-15(21-11-6-4-3-5-7-11)14-12(8-18)17(22-16(14)20-10)25-9-13(23)24-2/h3-7H,9H2,1-2H3,(H2,19,20,21,22)
InChIKey
ZJCQUMQRLSYNPD-UHFFFAOYSA-N
Compound name
methyl 2-[(4-anilino-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

353.09464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10192 185.9
[M+Na]+ 376.08386 197.2
[M-H]- 352.08736 187.5
[M+NH4]+ 371.12846 195.9
[M+K]+ 392.05780 190.1
[M+H-H2O]+ 336.09190 170.3
[M+HCOO]- 398.09284 197.6
[M+CH3COO]- 412.10849 193.9
[M+Na-2H]- 374.06931 186.5
[M]+ 353.09409 185.0
[M]- 353.09519 185.0
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.