CID 6412977

Nsc698025

Structural Information

Molecular Formula
C30H24Cl2N6O
SMILES
CC1=C(N=C(N=N1)N2C(=N/C(=C\C3=CC=C(C=C3)Cl)/C2=O)C4=CC=C(C=C4)Cl)/C=C/C5=CC=C(C=C5)N(C)C
InChI
InChI=1S/C30H24Cl2N6O/c1-19-26(17-8-20-6-15-25(16-7-20)37(2)3)34-30(36-35-19)38-28(22-9-13-24(32)14-10-22)33-27(29(38)39)18-21-4-11-23(31)12-5-21/h4-18H,1-3H3/b17-8+,27-18-
InChIKey
IYYNQYWWZTWUAR-ZUUURMDCSA-N
Compound name
(5Z)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.13885 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.14613 237.8
[M+Na]+ 577.12807 247.3
[M-H]- 553.13157 247.3
[M+NH4]+ 572.17267 238.4
[M+K]+ 593.10201 236.0
[M+H-H2O]+ 537.13611 221.4
[M+HCOO]- 599.13705 244.3
[M+CH3COO]- 613.15270 243.2
[M+Na-2H]- 575.11352 232.8
[M]+ 554.13830 242.1
[M]- 554.13940 242.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.