CID 512586

Chembl71076

Structural Information

Molecular Formula
C16H19N5O2S
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)S(=O)(=O)C
InChI
InChI=1S/C16H19N5O2S/c1-11-5-7-12(8-6-11)9-21-10-17-13-14(20(2)3)18-16(19-15(13)21)24(4,22)23/h5-8,10H,9H2,1-4H3
InChIKey
XQKMPJOBMWTTIV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.12595 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13323 182.1
[M+Na]+ 368.11517 194.2
[M-H]- 344.11867 187.7
[M+NH4]+ 363.15977 194.5
[M+K]+ 384.08911 189.2
[M+H-H2O]+ 328.12321 173.3
[M+HCOO]- 390.12415 198.1
[M+CH3COO]- 404.13980 215.7
[M+Na-2H]- 366.10062 185.5
[M]+ 345.12540 190.2
[M]- 345.12650 190.2
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.