CID 3087218

Brn 5576894

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCOC(=O)C1=CC2=C(N1)C3=C(C=C2)N=C(CC(=N3)C)C
InChI
InChI=1S/C16H17N3O2/c1-4-21-16(20)13-8-11-5-6-12-15(14(11)19-13)18-10(3)7-9(2)17-12/h5-6,8,19H,4,7H2,1-3H3
InChIKey
NWCUUDNKMBOBNH-UHFFFAOYSA-N
Compound name
ethyl 2,4-dimethyl-3,10-dihydropyrrolo[3,2-i][1,5]benzodiazepine-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 163.3
[M+Na]+ 306.12130 175.3
[M+NH4]+ 301.16590 169.5
[M+K]+ 322.09524 172.2
[M-H]- 282.12480 163.6
[M+Na-2H]- 304.10675 167.6
[M]+ 283.13153 165.1
[M]- 283.13263 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.