CID 3041093

Pyrrolo(4,3,2-de)isoquinoline, 1,3,4,5-tetrahydro-3-(p-chlorophenyl)-, 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]+ 269.083996 159.4
[M+Na]+ 291.065938 169.6
[M-H]- 267.069444 162.0
[M+NH4]+ 286.110543 176.8
[M+K]+ 307.039878 160.5
[M+H-H2O]+ 251.073980 151.6
[M+HCOO]- 313.074921 171.7
[M+CH3COO]- 327.090571 170.4
[M+Na-2H]- 289.051386 165.2
[M]+ 268.07617142 158.7
[M]- 268.07726858 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.