CID 469083

Chloroazapurine

Structural Information

Molecular Formula
C11H13ClN6O
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C3=C(C(=NC(=N3)N)Cl)N=N2
InChI
InChI=1S/C11H13ClN6O/c12-9-8-10(15-11(13)14-9)18(17-16-8)7-3-1-2-6(4-7)5-19/h1,3,6-7,19H,2,4-5H2,(H2,13,14,15)/t6-,7+/m1/s1
InChIKey
IXJHPWYYNVNCFC-RQJHMYQMSA-N
Compound name
[(1R,5R)-5-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)cyclohex-3-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08392 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09120 162.3
[M+Na]+ 303.07314 173.5
[M-H]- 279.07664 162.3
[M+NH4]+ 298.11774 174.2
[M+K]+ 319.04708 166.7
[M+H-H2O]+ 263.08118 152.3
[M+HCOO]- 325.08212 174.3
[M+CH3COO]- 339.09777 172.5
[M+Na-2H]- 301.05859 166.6
[M]+ 280.08337 162.4
[M]- 280.08447 162.4
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.