CID 3538

Gyki-52466

Structural Information

Molecular Formula
C17H15N3O2
SMILES
CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N
InChI
InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
InChIKey
LFBZZHVSGAHQPP-UHFFFAOYSA-N
Compound name
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

332
References

1049
Patents

293.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.123696 168.1
[M+Na]+ 316.105638 177.4
[M-H]- 292.109144 176.8
[M+NH4]+ 311.150243 181.1
[M+K]+ 332.079578 177.8
[M+H-H2O]+ 276.113680 160.0
[M+HCOO]- 338.114621 186.2
[M+CH3COO]- 352.130271 179.6
[M+Na-2H]- 314.091086 173.5
[M]+ 293.11587142 167.2
[M]- 293.11696858 167.2
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