CID 4653747

388572-67-6

Structural Information

Molecular Formula
C13H18ClN3S
SMILES
CSC1=NC2=C(CCN2C3CCCCC3)C(=N1)Cl
InChI
InChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKey
MQNDLMBKYMITMR-UHFFFAOYSA-N
Compound name
4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.091 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09828 164.0
[M+Na]+ 306.08022 172.4
[M-H]- 282.08372 166.9
[M+NH4]+ 301.12482 180.3
[M+K]+ 322.05416 166.7
[M+H-H2O]+ 266.08826 156.0
[M+HCOO]- 328.08920 170.1
[M+CH3COO]- 342.10485 174.2
[M+Na-2H]- 304.06567 162.8
[M]+ 283.09045 163.6
[M]- 283.09155 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.