CID 4377504

Cfm-2

Structural Information

Molecular Formula
C17H17N3O3
SMILES
COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)N)OC
InChI
InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21)
InChIKey
MJKADKZSYQWGLL-UHFFFAOYSA-N
Compound name
1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

230
Patents

311.12698 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13426 173.2
[M+Na]+ 334.11620 181.0
[M-H]- 310.11970 178.4
[M+NH4]+ 329.16080 184.7
[M+K]+ 350.09014 181.3
[M+H-H2O]+ 294.12424 164.4
[M+HCOO]- 356.12518 191.4
[M+CH3COO]- 370.14083 183.3
[M+Na-2H]- 332.10165 176.9
[M]+ 311.12643 170.8
[M]- 311.12753 170.8
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