CID 240815

Nsc47532

Structural Information

Molecular Formula
C12H12BrClN4
SMILES
CCC1=C(N=C(N=C1Cl)N)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H12BrClN4/c1-2-9-10(14)17-12(15)18-11(9)16-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H3,15,16,17,18)
InChIKey
LTTHGFJFPKNJOC-UHFFFAOYSA-N
Compound name
4-N-(4-bromophenyl)-6-chloro-5-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.99338 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.00066 161.8
[M+Na]+ 348.98260 174.6
[M-H]- 324.98610 168.2
[M+NH4]+ 344.02720 177.6
[M+K]+ 364.95654 159.7
[M+H-H2O]+ 308.99064 159.3
[M+HCOO]- 370.99158 178.5
[M+CH3COO]- 385.00723 175.0
[M+Na-2H]- 346.96805 168.4
[M]+ 325.99283 180.8
[M]- 325.99393 180.8
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.