CID 505500

4-[[4-amino-6-(2,4-dichloro-6-methyl-phenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H12Cl2N6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl)Cl
InChI
InChI=1S/C17H12Cl2N6O/c1-9-6-11(18)7-13(19)14(9)26-17-24-15(21)23-16(25-17)22-12-4-2-10(8-20)3-5-12/h2-7H,1H3,(H3,21,22,23,24,25)
InChIKey
QMQPZHNUTLPSEY-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dichloro-6-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.04495 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05223 189.4
[M+Na]+ 409.03417 201.4
[M-H]- 385.03767 191.8
[M+NH4]+ 404.07877 196.1
[M+K]+ 425.00811 192.7
[M+H-H2O]+ 369.04221 172.5
[M+HCOO]- 431.04315 198.2
[M+CH3COO]- 445.05880 196.7
[M+Na-2H]- 407.01962 191.4
[M]+ 386.04440 186.9
[M]- 386.04550 186.9
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.