CID 505413

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

Structural Information

Molecular Formula
C19H17Cl2N7
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCN)Cl
InChI
InChI=1S/C19H17Cl2N7/c20-15-2-1-3-16(21)14(15)10-17-26-18(24-9-8-22)28-19(27-17)25-13-6-4-12(11-23)5-7-13/h1-7H,8-10,22H2,(H2,24,25,26,27,28)
InChIKey
ZDTOBPOJXAAXPT-UHFFFAOYSA-N
Compound name
4-[[4-(2-aminoethylamino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.09225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09953 197.9
[M+Na]+ 436.08147 207.6
[M-H]- 412.08497 199.4
[M+NH4]+ 431.12607 203.1
[M+K]+ 452.05541 198.0
[M+H-H2O]+ 396.08951 180.3
[M+HCOO]- 458.09045 206.7
[M+CH3COO]- 472.10610 203.6
[M+Na-2H]- 434.06692 200.1
[M]+ 413.09170 193.9
[M]- 413.09280 193.9
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.