CID 9555831

Nsc640634

Structural Information

Molecular Formula
C31H21Cl2N5O
SMILES
C1=CC=C(C=C1)/C=C/C=N/N(C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C31H21Cl2N5O/c32-25-18-19-26(27(33)21-25)30(39)38(34-20-10-13-22-11-4-1-5-12-22)31-35-28(23-14-6-2-7-15-23)29(36-37-31)24-16-8-3-9-17-24/h1-21H/b13-10+,34-20+
InChIKey
BKCRTUKFUYESPB-VDJFITEKSA-N
Compound name
2,4-dichloro-N-(5,6-diphenyl-1,2,4-triazin-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1123 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.11958 232.6
[M+Na]+ 572.10152 238.9
[M-H]- 548.10502 244.0
[M+NH4]+ 567.14612 233.4
[M+K]+ 588.07546 228.6
[M+H-H2O]+ 532.10956 216.1
[M+HCOO]- 594.11050 243.6
[M+CH3COO]- 608.12615 238.0
[M+Na-2H]- 570.08697 234.6
[M]+ 549.11175 236.1
[M]- 549.11285 236.1
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.