CID 505453

Schembl14369705

Structural Information

Molecular Formula
C18H12Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)C(=O)N)Cl
InChI
InChI=1S/C18H12Cl2N6O/c19-13-2-1-3-14(20)12(13)8-15-24-17(16(22)27)26-18(25-15)23-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H2,22,27)(H,23,24,25,26)
InChIKey
DRUBBENHLXXYSK-UHFFFAOYSA-N
Compound name
4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.04495 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05223 193.0
[M+Na]+ 421.03417 203.8
[M-H]- 397.03767 195.1
[M+NH4]+ 416.07877 198.8
[M+K]+ 437.00811 194.7
[M+H-H2O]+ 381.04221 175.9
[M+HCOO]- 443.04315 200.8
[M+CH3COO]- 457.05880 199.5
[M+Na-2H]- 419.01962 194.3
[M]+ 398.04440 189.4
[M]- 398.04550 189.4
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

patents stripe