CID 43966

62238-67-9

Structural Information

Molecular Formula
C26H24ClN2O3
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC
InChI
InChI=1S/C26H24ClN2O3/c1-30-19-7-4-16(5-8-19)23-15-29-11-10-17-12-24(31-2)25(32-3)14-20(17)26(29)21-13-18(27)6-9-22(21)28-23/h4-9,12-14H,10-11,15H2,1-3H3/q+1
InChIKey
UIMXMFVRIVCBCH-UHFFFAOYSA-N
Compound name
2-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.14755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.154826 214.7
[M+Na]+ 470.136768 224.7
[M-H]- 446.140274 222.4
[M+NH4]+ 465.181373 224.5
[M+K]+ 486.110708 217.0
[M+H-H2O]+ 430.144810 206.6
[M+HCOO]- 492.145751 225.0
[M+CH3COO]- 506.161401 222.7
[M+Na-2H]- 468.122216 219.9
[M]+ 447.14700142 217.8
[M]- 447.14809858 217.8
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

No patent data available for this compound.