CID 487054

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

Structural Information

Molecular Formula
C17H11BrClN5O
SMILES
CC1=CC(=CC(=C1OC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)Br
InChI
InChI=1S/C17H11BrClN5O/c1-10-6-12(18)7-14(19)15(10)25-17-22-9-21-16(24-17)23-13-4-2-11(8-20)3-5-13/h2-7,9H,1H3,(H,21,22,23,24)
InChIKey
NVGWKUXLKZLMFS-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromo-2-chloro-6-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.98355 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.99083 179.6
[M+Na]+ 437.97277 193.8
[M-H]- 413.97627 184.0
[M+NH4]+ 433.01737 188.8
[M+K]+ 453.94671 178.3
[M+H-H2O]+ 397.98081 168.5
[M+HCOO]- 459.98175 192.9
[M+CH3COO]- 473.99740 189.4
[M+Na-2H]- 435.95822 184.9
[M]+ 414.98300 193.6
[M]- 414.98410 193.6
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.