CID 493741

Schembl7702638

Structural Information

Molecular Formula
C14H8BrCl2N5
SMILES
C1=CC(=C(C=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)Br)Cl)Cl
InChI
InChI=1S/C14H8BrCl2N5/c15-12-8(4-18)11-13(19)20-6-21-14(11)22(12)5-7-1-2-9(16)10(17)3-7/h1-3,6H,5H2,(H2,19,20,21)
InChIKey
SEKOYQMPSNVSSG-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(3,4-dichlorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.93402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.94130 176.0
[M+Na]+ 417.92324 194.1
[M-H]- 393.92674 179.0
[M+NH4]+ 412.96784 189.6
[M+K]+ 433.89718 177.1
[M+H-H2O]+ 377.93128 166.9
[M+HCOO]- 439.93222 185.9
[M+CH3COO]- 453.94787 187.0
[M+Na-2H]- 415.90869 179.2
[M]+ 394.93347 191.4
[M]- 394.93457 191.4
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