CID 53236592

1046861-17-9

Structural Information

Molecular Formula
C9H11ClN4O2
SMILES
CCOC(=O)N1CC2=C(C1)N=C(N=C2Cl)N
InChI
InChI=1S/C9H11ClN4O2/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10/h2-4H2,1H3,(H2,11,12,13)
InChIKey
JBAHBQSAVOXVPF-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

242.05705 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06433 151.5
[M+Na]+ 265.04627 161.8
[M-H]- 241.04977 152.0
[M+NH4]+ 260.09087 168.7
[M+K]+ 281.02021 158.0
[M+H-H2O]+ 225.05431 144.2
[M+HCOO]- 287.05525 166.7
[M+CH3COO]- 301.07090 191.6
[M+Na-2H]- 263.03172 154.8
[M]+ 242.05650 153.7
[M]- 242.05760 153.7
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

patents stripe