CID 130384267

7-(tert-butyl)-4-chloro-5-iodo-6-methyl-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C11H13ClIN3
SMILES
CC1=C(C2=C(N1C(C)(C)C)N=CN=C2Cl)I
InChI
InChI=1S/C11H13ClIN3/c1-6-8(13)7-9(12)14-5-15-10(7)16(6)11(2,3)4/h5H,1-4H3
InChIKey
YNCRDGYQLDVJGR-UHFFFAOYSA-N
Compound name
7-tert-butyl-4-chloro-5-iodo-6-methylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

348.98428 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99156 152.6
[M+Na]+ 371.97350 159.0
[M-H]- 347.97700 147.5
[M+NH4]+ 367.01810 166.4
[M+K]+ 387.94744 159.8
[M+H-H2O]+ 331.98154 142.6
[M+HCOO]- 393.98248 163.5
[M+CH3COO]- 407.99813 201.3
[M+Na-2H]- 369.95895 147.1
[M]+ 348.98373 155.8
[M]- 348.98483 155.8
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