CID 54922

82808-81-9

Structural Information

Molecular Formula
C26H24ClN2O2
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4=[N+](C2)CCC5=CC(=C(C=C54)OC)OC
InChI
InChI=1S/C26H24ClN2O2/c1-16-4-6-17(7-5-16)23-15-29-11-10-18-12-24(30-2)25(31-3)14-21(18)26(29)20-9-8-19(27)13-22(20)28-23/h4-9,12-14H,10-11,15H2,1-3H3/q+1
InChIKey
ZCHVSYBVSFHCPO-UHFFFAOYSA-N
Compound name
3-chloro-12,13-dimethoxy-6-(4-methylphenyl)-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

431.15262 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15990 211.8
[M+Na]+ 454.14184 222.1
[M-H]- 430.14534 219.6
[M+NH4]+ 449.18644 222.4
[M+K]+ 470.11578 213.6
[M+H-H2O]+ 414.14988 204.0
[M+HCOO]- 476.15082 222.1
[M+CH3COO]- 490.16647 220.1
[M+Na-2H]- 452.12729 216.9
[M]+ 431.15207 213.7
[M]- 431.15317 213.7
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.