CID 165914896

En300-28282922

Structural Information

Molecular Formula
C11H13ClN4O2
SMILES
CC(C)(C)OC(=O)NC1=NC(=NC2=C1C=CN2)Cl
InChI
InChI=1S/C11H13ClN4O2/c1-11(2,3)18-10(17)16-8-6-4-5-13-7(6)14-9(12)15-8/h4-5H,1-3H3,(H2,13,14,15,16,17)
InChIKey
WOCKFECGHFVIJS-UHFFFAOYSA-N
Compound name
tert-butyl N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0727 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07998 159.7
[M+Na]+ 291.06192 170.3
[M-H]- 267.06542 160.0
[M+NH4]+ 286.10652 175.5
[M+K]+ 307.03586 165.6
[M+H-H2O]+ 251.06996 152.7
[M+HCOO]- 313.07090 174.6
[M+CH3COO]- 327.08655 193.6
[M+Na-2H]- 289.04737 166.1
[M]+ 268.07215 163.7
[M]- 268.07325 163.7
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

No patent data available for this compound.