CID 5475167

Nsc125850

Structural Information

Molecular Formula
C22H16Cl2N4
SMILES
C1=CC=C2C=C(C=CC2=C1)/C=C/C3=C(C(=NC(=N3)N)N)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H16Cl2N4/c23-17-9-8-16(12-18(17)24)20-19(27-22(26)28-21(20)25)10-6-13-5-7-14-3-1-2-4-15(14)11-13/h1-12H,(H4,25,26,27,28)/b10-6+
InChIKey
CEQFUBFIWPKBEJ-UXBLZVDNSA-N
Compound name
5-(3,4-dichlorophenyl)-6-[(E)-2-naphthalen-2-ylethenyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

406.0752 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08248 198.3
[M+Na]+ 429.06442 209.3
[M-H]- 405.06792 204.6
[M+NH4]+ 424.10902 207.9
[M+K]+ 445.03836 198.5
[M+H-H2O]+ 389.07246 187.9
[M+HCOO]- 451.07340 209.2
[M+CH3COO]- 465.08905 207.0
[M+Na-2H]- 427.04987 200.8
[M]+ 406.07465 199.5
[M]- 406.07575 199.5
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.