CID 504037

Tcmdc-125524

Structural Information

Molecular Formula
C10H9BrN4
SMILES
C1=CC(=CC=C1C2=CN=C(N=C2N)N)Br
InChI
InChI=1S/C10H9BrN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
InChIKey
IWDAHOVNULEPPT-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

264.00107 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00835 147.9
[M+Na]+ 286.99029 159.9
[M-H]- 262.99379 154.2
[M+NH4]+ 282.03489 164.8
[M+K]+ 302.96423 146.8
[M+H-H2O]+ 246.99833 145.3
[M+HCOO]- 308.99927 169.2
[M+CH3COO]- 323.01492 161.8
[M+Na-2H]- 284.97574 155.7
[M]+ 264.00052 163.2
[M]- 264.00162 163.2
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

No patent data available for this compound.