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]+ 250.07418 153.8
[M+Na]+ 272.05612 165.5
[M-H]- 248.05962 157.1
[M+NH4]+ 267.10072 172.1
[M+K]+ 288.03006 159.6
[M+H-H2O]+ 232.06416 145.8
[M+HCOO]- 294.06510 170.2
[M+CH3COO]- 308.08075 166.4
[M+Na-2H]- 270.04157 156.8
[M]+ 249.06635 156.8
[M]- 249.06745 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.