CID 8974

2-chloroadenosine

Structural Information

Molecular Formula
C10H12ClN5O4
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N
InChI
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey
BIXYYZIIJIXVFW-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

901
References

4300
Patents

301.05777 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06505 164.5
[M+Na]+ 324.04699 176.1
[M-H]- 300.05049 165.3
[M+NH4]+ 319.09159 176.5
[M+K]+ 340.02093 171.7
[M+H-H2O]+ 284.05503 157.4
[M+HCOO]- 346.05597 175.7
[M+CH3COO]- 360.07162 175.1
[M+Na-2H]- 322.03244 164.9
[M]+ 301.05722 166.7
[M]- 301.05832 166.7
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

patents stripe