CID 455336

7-deazacarbo-6cl2nh2-pur

Structural Information

Molecular Formula
C12H13ClN4O
SMILES
C1[C@@H](C=C[C@@H]1N2C=CC3=C2N=C(N=C3Cl)N)CO
InChI
InChI=1S/C12H13ClN4O/c13-10-9-3-4-17(11(9)16-12(14)15-10)8-2-1-7(5-8)6-18/h1-4,7-8,18H,5-6H2,(H2,14,15,16)/t7-,8+/m1/s1
InChIKey
XMUHPUWKUCAGGD-SFYZADRCSA-N
Compound name
[(1S,4R)-4-(2-amino-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

264.0778 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08508 157.9
[M+Na]+ 287.06702 169.5
[M-H]- 263.07052 161.1
[M+NH4]+ 282.11162 175.3
[M+K]+ 303.04096 163.2
[M+H-H2O]+ 247.07506 150.1
[M+HCOO]- 309.07600 174.7
[M+CH3COO]- 323.09165 170.1
[M+Na-2H]- 285.05247 160.0
[M]+ 264.07725 159.7
[M]- 264.07835 159.7
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.