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

literature stripe

Patent stripe

patents stripe