CID 66570699

Tert-butyl 2-chloro-5h,6h,7h-pyrrolo[3,4-d]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C11H14ClN3O2
SMILES
CC(C)(C)OC(=O)N1CC2=CN=C(N=C2C1)Cl
InChI
InChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3
InChIKey
GMGOBQAMJNTCPN-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

255.07745 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.084726 157.8
[M+Na]+ 278.066668 167.7
[M-H]- 254.070174 158.6
[M+NH4]+ 273.111273 174.9
[M+K]+ 294.040608 164.3
[M+H-H2O]+ 238.074710 150.8
[M+HCOO]- 300.075651 170.2
[M+CH3COO]- 314.091301 191.7
[M+Na-2H]- 276.052116 162.1
[M]+ 255.07690142 161.4
[M]- 255.07799858 161.4
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