CID 71720884

1569260-18-9

Structural Information

Molecular Formula
C14H11BrN4O2
SMILES
COC(=O)C1=C(C=CC(=C1)NC2=NC=NC3=C2C=CN3)Br
InChI
InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKey
YHDDNFHODNKNQV-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

346.00653 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.01381 167.0
[M+Na]+ 368.99575 179.4
[M-H]- 344.99925 173.1
[M+NH4]+ 364.04035 182.1
[M+K]+ 384.96969 166.8
[M+H-H2O]+ 329.00379 164.5
[M+HCOO]- 391.00473 186.2
[M+CH3COO]- 405.02038 180.0
[M+Na-2H]- 366.98120 174.2
[M]+ 346.00598 187.2
[M]- 346.00708 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe