CID 4067787

388572-68-7

Structural Information

Molecular Formula
C13H12ClN3S
SMILES
CSC1=NC2=C(CCN2C3=CC=CC=C3)C(=N1)Cl
InChI
InChI=1S/C13H12ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
XTIILQDRIQOHEE-UHFFFAOYSA-N
Compound name
4-chloro-2-methylsulfanyl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05132 159.8
[M+Na]+ 300.03326 175.9
[M+NH4]+ 295.07786 169.6
[M+K]+ 316.00720 166.6
[M-H]- 276.03676 163.9
[M+Na-2H]- 298.01871 167.5
[M]+ 277.04349 164.2
[M]- 277.04459 164.2
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.