CID 505536

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

Structural Information

Molecular Formula
C17H13Cl2N7O
SMILES
CC1=C(C=C(C(=C1Cl)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)N)Cl
InChI
InChI=1S/C17H13Cl2N7O/c1-8-11(18)6-12(21)14(13(8)19)27-17-25-15(22)24-16(26-17)23-10-4-2-9(7-20)3-5-10/h2-6H,21H2,1H3,(H3,22,23,24,25,26)
InChIKey
RXOQZPTXFDPHDT-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(6-amino-2,4-dichloro-3-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.05588 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06316 196.0
[M+Na]+ 424.04510 207.7
[M-H]- 400.04860 198.3
[M+NH4]+ 419.08970 201.8
[M+K]+ 440.01904 199.4
[M+H-H2O]+ 384.05314 179.3
[M+HCOO]- 446.05408 205.0
[M+CH3COO]- 460.06973 202.6
[M+Na-2H]- 422.03055 196.7
[M]+ 401.05533 192.5
[M]- 401.05643 192.5
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.