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 188.4
[M+Na]+ 369.16857 197.5
[M-H]- 345.17207 193.5
[M+NH4]+ 364.21317 198.7
[M+K]+ 385.14251 194.4
[M+H-H2O]+ 329.17661 178.2
[M+HCOO]- 391.17755 203.8
[M+CH3COO]- 405.19320 197.3
[M+Na-2H]- 367.15402 192.9
[M]+ 346.17880 185.2
[M]- 346.17990 185.2
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.