CID 3539

114460-08-1

Structural Information

Molecular Formula
C17H17N3O2
SMILES
CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3
InChI
InChI=1S/C17H17N3O2/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/h2-5,7-8,10,19H,6,9,18H2,1H3
InChIKey
AQTITSBNGSVQNZ-UHFFFAOYSA-N
Compound name
4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

279
Patents

295.13208 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13936 169.0
[M+Na]+ 318.12130 176.9
[M-H]- 294.12480 176.1
[M+NH4]+ 313.16590 181.2
[M+K]+ 334.09524 176.7
[M+H-H2O]+ 278.12934 161.0
[M+HCOO]- 340.13028 184.3
[M+CH3COO]- 354.14593 179.4
[M+Na-2H]- 316.10675 173.2
[M]+ 295.13153 165.1
[M]- 295.13263 165.1
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