CID 3070037

85633-14-3

Structural Information

Molecular Formula
C19H18Cl2N6O
SMILES
CCCCNC1=NC(=NC(=N1)C2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C19H18Cl2N6O/c1-2-3-9-23-18-24-16(12-6-7-14(20)15(21)10-12)25-19(27-18)26-17(28)13-5-4-8-22-11-13/h4-8,10-11H,2-3,9H2,1H3,(H2,23,24,25,26,27,28)
InChIKey
OQUCTIJAHKKARW-UHFFFAOYSA-N
Compound name
N-[4-(butylamino)-6-(3,4-dichlorophenyl)-1,3,5-triazin-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.09192 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09920 195.1
[M+Na]+ 439.08114 203.4
[M-H]- 415.08464 198.6
[M+NH4]+ 434.12574 200.5
[M+K]+ 455.05508 194.9
[M+H-H2O]+ 399.08918 182.9
[M+HCOO]- 461.09012 205.0
[M+CH3COO]- 475.10577 202.7
[M+Na-2H]- 437.06659 199.2
[M]+ 416.09137 198.8
[M]- 416.09247 198.8
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.