CID 469076

Schembl29436005

Structural Information

Molecular Formula
C11H12ClN5O
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C3=C(C(=NC=N3)Cl)N=N2
InChI
InChI=1S/C11H12ClN5O/c12-10-9-11(14-6-13-10)17(16-15-9)8-3-1-2-7(4-8)5-18/h1,3,6-8,18H,2,4-5H2/t7-,8+/m1/s1
InChIKey
XCMOYCGCJQMARI-SFYZADRCSA-N
Compound name
[(1R,5R)-5-(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

55
Patents

265.07303 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08031 157.8
[M+Na]+ 288.06225 168.9
[M-H]- 264.06575 157.6
[M+NH4]+ 283.10685 170.5
[M+K]+ 304.03619 162.5
[M+H-H2O]+ 248.07029 147.5
[M+HCOO]- 310.07123 169.2
[M+CH3COO]- 324.08688 168.3
[M+Na-2H]- 286.04770 162.9
[M]+ 265.07248 158.9
[M]- 265.07358 158.9
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

patents stripe