CID 1084943

478252-97-0

Structural Information

Molecular Formula
C16H23ClN6O3
SMILES
C/C(=C/CN1C2=C(N=C1N3CCN(CC3)CCO)N(C(=O)NC2=O)C)/Cl
InChI
InChI=1S/C16H23ClN6O3/c1-11(17)3-4-23-12-13(20(2)16(26)19-14(12)25)18-15(23)22-7-5-21(6-8-22)9-10-24/h3,24H,4-10H2,1-2H3,(H,19,25,26)/b11-3-
InChIKey
TZNCDNIABGOCRC-JYOAFUTRSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.152 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15928 191.6
[M+Na]+ 405.14122 201.7
[M-H]- 381.14472 189.3
[M+NH4]+ 400.18582 198.0
[M+K]+ 421.11516 193.6
[M+H-H2O]+ 365.14926 181.3
[M+HCOO]- 427.15020 197.0
[M+CH3COO]- 441.16585 213.8
[M+Na-2H]- 403.12667 189.5
[M]+ 382.15145 192.9
[M]- 382.15255 192.9
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.