CID 16073765

4-[2-(3-chlorophenyl)-7-methylsulfanyl-4h-pyrazolo[1,5-c]pyrimidin-3-yl]-n-cyclopentyl-pyrimidin-2-amine

Structural Information

Molecular Formula
C22H22ClN6S
SMILES
CSC1=[N+]=CCC2=C(C(=NN21)C3=CC(=CC=C3)Cl)C4=NC(=NC=C4)NC5CCCC5
InChI
InChI=1S/C22H22ClN6S/c1-30-22-25-12-10-18-19(20(28-29(18)22)14-5-4-6-15(23)13-14)17-9-11-24-21(27-17)26-16-7-2-3-8-16/h4-6,9,11-13,16H,2-3,7-8,10H2,1H3,(H,24,26,27)/q+1
InChIKey
MTFBCMYJWCQMKJ-UHFFFAOYSA-N
Compound name
4-[2-(3-chlorophenyl)-7-methylsulfanyl-4H-pyrazolo[1,5-c]pyrimidin-6-ium-3-yl]-N-cyclopentylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.13153 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13881 202.7
[M+Na]+ 460.12075 212.0
[M-H]- 436.12425 210.8
[M+NH4]+ 455.16535 210.8
[M+K]+ 476.09469 198.0
[M+H-H2O]+ 420.12879 193.8
[M+HCOO]- 482.12973 210.3
[M+CH3COO]- 496.14538 210.5
[M+Na-2H]- 458.10620 202.5
[M]+ 437.13098 203.9
[M]- 437.13208 203.9
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.