CID 489852

9-[(1r,4s)-4-isobutylsulfanylcyclopent-2-en-1-yl]purin-6-amine

Structural Information

Molecular Formula
C14H19N5S
SMILES
CC(C)CS[C@H]1C[C@H](C=C1)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C14H19N5S/c1-9(2)6-20-11-4-3-10(5-11)19-8-18-12-13(15)16-7-17-14(12)19/h3-4,7-11H,5-6H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
InChIKey
DJRRHZYXFBNGGI-WDEREUQCSA-N
Compound name
9-[(1R,4S)-4-(2-methylpropylsulfanyl)cyclopent-2-en-1-yl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.1361 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14338 166.1
[M+Na]+ 312.12532 176.7
[M-H]- 288.12882 169.7
[M+NH4]+ 307.16992 182.0
[M+K]+ 328.09926 171.8
[M+H-H2O]+ 272.13336 158.1
[M+HCOO]- 334.13430 181.5
[M+CH3COO]- 348.14995 177.5
[M+Na-2H]- 310.11077 165.0
[M]+ 289.13555 169.6
[M]- 289.13665 169.6
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.