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 159.6
[M+Na]+ 300.03326 171.3
[M-H]- 276.03676 163.8
[M+NH4]+ 295.07786 176.5
[M+K]+ 316.00720 164.8
[M+H-H2O]+ 260.04130 151.8
[M+HCOO]- 322.04224 170.1
[M+CH3COO]- 336.05789 171.6
[M+Na-2H]- 298.01871 161.5
[M]+ 277.04349 163.6
[M]- 277.04459 163.6
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.