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]+ 448.15483 214.7
[M+Na]+ 470.13677 224.7
[M-H]- 446.14027 222.4
[M+NH4]+ 465.18137 224.5
[M+K]+ 486.11071 217.0
[M+H-H2O]+ 430.14481 206.6
[M+HCOO]- 492.14575 225.0
[M+CH3COO]- 506.16140 222.7
[M+Na-2H]- 468.12222 219.9
[M]+ 447.14700 217.8
[M]- 447.14810 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.