CID 3072691

143692-53-9

Structural Information

Molecular Formula
C21H21N3O4
SMILES
CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)C)OCO3
InChI
InChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25)
InChIKey
RNJAHAXIBIIAHU-UHFFFAOYSA-N
Compound name
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

379.1532 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 191.3
[M+Na]+ 402.14242 198.3
[M-H]- 378.14592 200.2
[M+NH4]+ 397.18702 201.0
[M+K]+ 418.11636 200.2
[M+H-H2O]+ 362.15046 182.9
[M+HCOO]- 424.15140 206.0
[M+CH3COO]- 438.16705 200.7
[M+Na-2H]- 400.12787 192.3
[M]+ 379.15265 191.6
[M]- 379.15375 191.6
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

patents stripe