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]+ 280.18083 164.3
[M+Na]+ 302.16277 175.5
[M+NH4]+ 297.20737 173.2
[M+K]+ 318.13671 169.9
[M-H]- 278.16627 167.2
[M+Na-2H]- 300.14822 168.6
[M]+ 279.17300 166.8
[M]- 279.17410 166.8
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