CID 505499

4-[[4-(3-chloro-2,6-dimethyl-anilino)-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H16ClN7O
SMILES
CC1=C(C(=C(C=C1)Cl)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NO
InChI
InChI=1S/C18H16ClN7O/c1-10-3-8-14(19)11(2)15(10)22-17-23-16(24-18(25-17)26-27)21-13-6-4-12(9-20)5-7-13/h3-8,27H,1-2H3,(H3,21,22,23,24,25,26)
InChIKey
HASFTLYDUZLXKX-UHFFFAOYSA-N
Compound name
4-[[4-(3-chloro-2,6-dimethylanilino)-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.11047 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11775 192.8
[M+Na]+ 404.09969 202.7
[M-H]- 380.10319 195.1
[M+NH4]+ 399.14429 198.4
[M+K]+ 420.07363 194.6
[M+H-H2O]+ 364.10773 175.3
[M+HCOO]- 426.10867 205.9
[M+CH3COO]- 440.12432 199.4
[M+Na-2H]- 402.08514 196.0
[M]+ 381.10992 188.0
[M]- 381.11102 188.0
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.