CID 3065564

108445-46-1

Structural Information

Molecular Formula
C21H22N4O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=O)N3CCNC4=CC=CC=C4C3=C2)C
InChI
InChI=1S/C21H22N4O/c1-13-10-14(2)20(15(3)11-13)23-19-12-18-16-6-4-5-7-17(16)22-8-9-25(18)21(26)24-19/h4-7,10-12,22H,8-9H2,1-3H3,(H,23,24,26)
InChIKey
YDHFZOHPOVUOGO-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylanilino)-7,8-dihydro-6H-pyrimido[1,6-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.17935 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18663 186.8
[M+Na]+ 369.16857 200.9
[M+NH4]+ 364.21317 193.5
[M+K]+ 385.14251 193.5
[M-H]- 345.17207 190.9
[M+Na-2H]- 367.15402 193.2
[M]+ 346.17880 190.1
[M]- 346.17990 190.1
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.