CID 87610013

Tert-butyl 2-{4-chloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetate

Structural Information

Molecular Formula
C12H14ClN3O2
SMILES
CC(C)(C)OC(=O)CN1C=CC2=C1N=CN=C2Cl
InChI
InChI=1S/C12H14ClN3O2/c1-12(2,3)18-9(17)6-16-5-4-8-10(13)14-7-15-11(8)16/h4-5,7H,6H2,1-3H3
InChIKey
QLTYLMZRXHBOGC-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

267.07745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08473 159.7
[M+Na]+ 290.06667 171.1
[M-H]- 266.07017 161.0
[M+NH4]+ 285.11127 176.4
[M+K]+ 306.04061 166.9
[M+H-H2O]+ 250.07471 152.4
[M+HCOO]- 312.07565 174.6
[M+CH3COO]- 326.09130 194.7
[M+Na-2H]- 288.05212 165.3
[M]+ 267.07690 166.5
[M]- 267.07800 166.5
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