CID 280862

Nsc133072

Structural Information

Molecular Formula
C21H26N6O
SMILES
CC1=CC(=CC=C1)NC(=O)CCC2=CC=C(C=C2)N3C(=NC(=NC3(C)C)N)N
InChI
InChI=1S/C21H26N6O/c1-14-5-4-6-16(13-14)24-18(28)12-9-15-7-10-17(11-8-15)27-20(23)25-19(22)26-21(27,2)3/h4-8,10-11,13H,9,12H2,1-3H3,(H,24,28)(H4,22,23,25,26)
InChIKey
VORVOXAAGXTFNZ-UHFFFAOYSA-N
Compound name
3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-N-(3-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

378.2168 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22408 195.2
[M+Na]+ 401.20602 202.2
[M-H]- 377.20952 200.6
[M+NH4]+ 396.25062 203.8
[M+K]+ 417.17996 195.9
[M+H-H2O]+ 361.21406 183.9
[M+HCOO]- 423.21500 214.3
[M+CH3COO]- 437.23065 228.5
[M+Na-2H]- 399.19147 197.5
[M]+ 378.21625 192.7
[M]- 378.21735 192.7
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.