CID 43956

62206-22-8

Structural Information

Molecular Formula
C31H26ClN2O2
SMILES
COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=CC(=C4)Cl)N=C(C3)C5=CC=C(C=C5)C6=CC=CC=C6)OC
InChI
InChI=1S/C31H26ClN2O2/c1-35-29-16-23-14-15-34-19-28(22-10-8-21(9-11-22)20-6-4-3-5-7-20)33-27-13-12-24(32)17-26(27)31(34)25(23)18-30(29)36-2/h3-13,16-18H,14-15,19H2,1-2H3/q+1
InChIKey
BZTBWAUJOSWJIC-UHFFFAOYSA-N
Compound name
2-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-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

493.16827 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.17555 232.7
[M+Na]+ 516.15749 241.7
[M-H]- 492.16099 242.4
[M+NH4]+ 511.20209 239.8
[M+K]+ 532.13143 232.2
[M+H-H2O]+ 476.16553 222.7
[M+HCOO]- 538.16647 241.9
[M+CH3COO]- 552.18212 239.0
[M+Na-2H]- 514.14294 236.6
[M]+ 493.16772 233.2
[M]- 493.16882 233.2
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.