CID 3041093

1,3,4,5-tetrahydro-3-(p-chlorophenyl)pyrrolo(4,3,2-de)isoquinoline maleate

Structural Information

Molecular Formula
C16H13ClN2
SMILES
C1C2=C3C(=CC=C2)NC=C3C(N1)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H13ClN2/c17-12-6-4-10(5-7-12)16-13-9-18-14-3-1-2-11(8-19-16)15(13)14/h1-7,9,16,18-19H,8H2
InChIKey
MNLQXBXJPKXQAV-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.07672 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08400 159.4
[M+Na]+ 291.06594 169.6
[M-H]- 267.06944 162.0
[M+NH4]+ 286.11054 176.8
[M+K]+ 307.03988 160.5
[M+H-H2O]+ 251.07398 151.6
[M+HCOO]- 313.07492 171.7
[M+CH3COO]- 327.09057 170.4
[M+Na-2H]- 289.05139 165.2
[M]+ 268.07617 158.7
[M]- 268.07727 158.7
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.