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]+ 290.143376 166.1
[M+Na]+ 312.125318 176.7
[M-H]- 288.128824 169.7
[M+NH4]+ 307.169923 182.0
[M+K]+ 328.099258 171.8
[M+H-H2O]+ 272.133360 158.1
[M+HCOO]- 334.134301 181.5
[M+CH3COO]- 348.149951 177.5
[M+Na-2H]- 310.110766 165.0
[M]+ 289.13555142 169.6
[M]- 289.13664858 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.