CID 135483730

Nsc646941

Structural Information

Molecular Formula
C12H14N4O2
SMILES
C1[C@@H](C=C[C@@H]1N2C=CC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C12H14N4O2/c13-12-14-10-9(11(18)15-12)3-4-16(10)8-2-1-7(5-8)6-17/h1-4,7-8,17H,5-6H2,(H3,13,14,15,18)/t7-,8+/m1/s1
InChIKey
GZBVBVJXVXIGST-SFYZADRCSA-N
Compound name
2-amino-7-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11168 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 152.8
[M+Na]+ 269.10090 163.4
[M-H]- 245.10440 155.2
[M+NH4]+ 264.14550 169.3
[M+K]+ 285.07484 157.9
[M+H-H2O]+ 229.10894 145.2
[M+HCOO]- 291.10988 173.3
[M+CH3COO]- 305.12553 164.8
[M+Na-2H]- 267.08635 155.3
[M]+ 246.11113 151.8
[M]- 246.11223 151.8
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.