CID 91663887

1038588-24-7

Structural Information

Molecular Formula
C11H11Cl2N3O2
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(12)14-9(13)15-8(6)16/h4-5H,1-3H3
InChIKey
VLWHADKTLVXEID-UHFFFAOYSA-N
Compound name
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

287.02283 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03011 160.7
[M+Na]+ 310.01205 173.6
[M-H]- 286.01555 161.8
[M+NH4]+ 305.05665 177.3
[M+K]+ 325.98599 168.6
[M+H-H2O]+ 270.02009 154.1
[M+HCOO]- 332.02103 170.6
[M+CH3COO]- 346.03668 196.8
[M+Na-2H]- 307.99750 165.3
[M]+ 287.02228 168.3
[M]- 287.02338 168.3
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