CID 3010184

115204-58-5

Structural Information

Molecular Formula
C18H22ClN5
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)Cl
InChI
InChI=1S/C18H22ClN5/c1-18(2,3)13-8-6-12(7-9-13)10-24-11-20-14-15(23(4)5)21-17(19)22-16(14)24/h6-9,11H,10H2,1-5H3
InChIKey
FWSPNOQTFVRQRO-UHFFFAOYSA-N
Compound name
9-[(4-tert-butylphenyl)methyl]-2-chloro-N,N-dimethylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.15637 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16365 185.7
[M+Na]+ 366.14559 196.9
[M-H]- 342.14909 190.2
[M+NH4]+ 361.19019 198.4
[M+K]+ 382.11953 190.6
[M+H-H2O]+ 326.15363 175.3
[M+HCOO]- 388.15457 200.2
[M+CH3COO]- 402.17022 218.1
[M+Na-2H]- 364.13104 189.7
[M]+ 343.15582 192.5
[M]- 343.15692 192.5
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

No patent data available for this compound.