CID 455335

7-deazacarbo-6cl-pur

Structural Information

Molecular Formula
C12H12ClN3O
SMILES
C1[C@@H](C=C[C@@H]1N2C=CC3=C2N=CN=C3Cl)CO
InChI
InChI=1S/C12H12ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h1-4,7-9,17H,5-6H2/t8-,9+/m1/s1
InChIKey
PLOXOSFGBUBBAN-BDAKNGLRSA-N
Compound name
[(1S,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0669 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.074176 153.8
[M+Na]+ 272.056118 165.5
[M-H]- 248.059624 157.1
[M+NH4]+ 267.100723 172.1
[M+K]+ 288.030058 159.6
[M+H-H2O]+ 232.064160 145.8
[M+HCOO]- 294.065101 170.2
[M+CH3COO]- 308.080751 166.4
[M+Na-2H]- 270.041566 156.8
[M]+ 249.06635142 156.8
[M]- 249.06744858 156.8
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.