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 166.8
[M+Na]+ 302.16277 173.9
[M-H]- 278.16627 171.0
[M+NH4]+ 297.20737 184.4
[M+K]+ 318.13671 170.8
[M+H-H2O]+ 262.17081 159.1
[M+HCOO]- 324.17175 184.0
[M+CH3COO]- 338.18740 177.2
[M+Na-2H]- 300.14822 172.6
[M]+ 279.17300 164.5
[M]- 279.17410 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