CID 3057671

Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine-7(6h)-ethanamine, 1,2-dihydro-n-methyl-, ethanedioate (1:1)

Structural Information

Molecular Formula
C18H21N3
SMILES
CNCCN1CC2=CC=CC3=C2N(CC3)C4=CC=CC=C41
InChI
InChI=1S/C18H21N3/c1-19-10-12-20-13-15-6-4-5-14-9-11-21(18(14)15)17-8-3-2-7-16(17)20/h2-8,19H,9-13H2,1H3
InChIKey
JDLMZLQFFYMVAX-UHFFFAOYSA-N
Compound name
2-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.17355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.180826 166.8
[M+Na]+ 302.162768 173.9
[M-H]- 278.166274 171.0
[M+NH4]+ 297.207373 184.4
[M+K]+ 318.136708 170.8
[M+H-H2O]+ 262.170810 159.1
[M+HCOO]- 324.171751 184.0
[M+CH3COO]- 338.187401 177.2
[M+Na-2H]- 300.148216 172.6
[M]+ 279.17300142 164.5
[M]- 279.17409858 164.5
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