CID 49784945

1007207-67-1

Structural Information

Molecular Formula
C15H19N7O3S
SMILES
CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N
InChI
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
InChIKey
JEGHXKRHKHPBJD-UHFFFAOYSA-N
Compound name
5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

1036
Patents

377.127 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13428 188.8
[M+Na]+ 400.11622 197.6
[M-H]- 376.11972 192.2
[M+NH4]+ 395.16082 193.8
[M+K]+ 416.09016 192.6
[M+H-H2O]+ 360.12426 178.7
[M+HCOO]- 422.12520 195.2
[M+CH3COO]- 436.14085 196.4
[M+Na-2H]- 398.10167 190.1
[M]+ 377.12645 187.7
[M]- 377.12755 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe