CID 5474909

17005-30-0

Structural Information

Molecular Formula
C18H14ClN5O2
SMILES
C1=CC(=CC=C1/C=C/C2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H14ClN5O2/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)20)10-3-11-1-8-14(9-2-11)24(25)26/h1-10H,(H4,20,21,22,23)/b10-3+
InChIKey
VOCVPDMLBGGHDW-XCVCLJGOSA-N
Compound name
5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.0836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09088 186.0
[M+Na]+ 390.07282 193.5
[M-H]- 366.07632 192.4
[M+NH4]+ 385.11742 194.3
[M+K]+ 406.04676 181.4
[M+H-H2O]+ 350.08086 180.1
[M+HCOO]- 412.08180 204.7
[M+CH3COO]- 426.09745 213.3
[M+Na-2H]- 388.05827 190.9
[M]+ 367.08305 183.7
[M]- 367.08415 183.7
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.