CID 309155

47587-62-2

Structural Information

Molecular Formula
C22H26N6
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)C(CCCC3=CC=CC=C3)C#N)N)N)C
InChI
InChI=1S/C22H26N6/c1-22(2)27-20(24)26-21(25)28(22)19-13-11-17(12-14-19)18(15-23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,18H,6,9-10H2,1-2H3,(H4,24,25,26,27)
InChIKey
NORDHUOLOBRMOI-UHFFFAOYSA-N
Compound name
2-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-5-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.2219 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22918 195.1
[M+Na]+ 397.21112 202.8
[M-H]- 373.21462 197.1
[M+NH4]+ 392.25572 202.1
[M+K]+ 413.18506 194.6
[M+H-H2O]+ 357.21916 177.0
[M+HCOO]- 419.22010 208.5
[M+CH3COO]- 433.23575 200.9
[M+Na-2H]- 395.19657 195.8
[M]+ 374.22135 186.7
[M]- 374.22245 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.