CID 493760

Schembl7705445

Structural Information

Molecular Formula
C14H9BrN6O2
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)Br)[N+](=O)[O-]
InChI
InChI=1S/C14H9BrN6O2/c15-12-10(5-16)11-13(17)18-7-19-14(11)20(12)6-8-1-3-9(4-2-8)21(22)23/h1-4,7H,6H2,(H2,17,18,19)
InChIKey
UMZJEPWRLFXTRW-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.99704 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00432 177.2
[M+Na]+ 394.98626 190.4
[M-H]- 370.98976 180.5
[M+NH4]+ 390.03086 188.6
[M+K]+ 410.96020 173.1
[M+H-H2O]+ 354.99430 170.0
[M+HCOO]- 416.99524 195.9
[M+CH3COO]- 431.01089 217.7
[M+Na-2H]- 392.97171 183.4
[M]+ 371.99649 188.6
[M]- 371.99759 188.6
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