CID 132631

Bw 1003c87

Structural Information

Molecular Formula
C10H7Cl3N4
SMILES
C1=C(C=C(C(=C1C2=CN=C(N=C2N)N)Cl)Cl)Cl
InChI
InChI=1S/C10H7Cl3N4/c11-4-1-5(8(13)7(12)2-4)6-3-16-10(15)17-9(6)14/h1-3H,(H4,14,15,16,17)
InChIKey
WKJFILILEWPMQF-UHFFFAOYSA-N
Compound name
5-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

139
Patents

287.97363 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98091 159.8
[M+Na]+ 310.96285 171.7
[M-H]- 286.96635 161.8
[M+NH4]+ 306.00745 173.7
[M+K]+ 326.93679 164.2
[M+H-H2O]+ 270.97089 153.3
[M+HCOO]- 332.97183 168.1
[M+CH3COO]- 346.98748 170.6
[M+Na-2H]- 308.94830 162.4
[M]+ 287.97308 160.4
[M]- 287.97418 160.4
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