CID 52927

74099-05-1

Structural Information

Molecular Formula
C21H22ClN2O3
SMILES
CCC1C(=O)NC2=C(C=C(C=C2)Cl)C3=[N+]1CCC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C21H21ClN2O3/c1-4-17-21(25)23-16-6-5-13(22)10-15(16)20-14-11-19(27-3)18(26-2)9-12(14)7-8-24(17)20/h5-6,9-11,17H,4,7-8H2,1-3H3/p+1
InChIKey
NIUWBFLFIORVDR-UHFFFAOYSA-O
Compound name
2-chloro-7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1319 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13918 192.7
[M+Na]+ 408.12112 202.8
[M-H]- 384.12462 196.6
[M+NH4]+ 403.16572 205.0
[M+K]+ 424.09506 195.1
[M+H-H2O]+ 368.12916 187.3
[M+HCOO]- 430.13010 201.4
[M+CH3COO]- 444.14575 214.2
[M+Na-2H]- 406.10657 197.9
[M]+ 385.13135 193.4
[M]- 385.13245 193.4
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.