CID 71300220

Methyl 4-({8-chloro-2-methyl-1h,2h,3h,4h,5h-pyrido[4,3-b]indol-5-yl}methyl)benzoate

Structural Information

Molecular Formula
C21H21ClN2O2
SMILES
CN1CCC2=C(C1)C3=C(N2CC4=CC=C(C=C4)C(=O)OC)C=CC(=C3)Cl
InChI
InChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
InChIKey
FKPJUKZMKMASRY-UHFFFAOYSA-N
Compound name
methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12915 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13643 188.8
[M+Na]+ 391.11837 198.9
[M-H]- 367.12187 194.7
[M+NH4]+ 386.16297 203.4
[M+K]+ 407.09231 191.7
[M+H-H2O]+ 351.12641 179.6
[M+HCOO]- 413.12735 201.6
[M+CH3COO]- 427.14300 199.0
[M+Na-2H]- 389.10382 189.6
[M]+ 368.12860 193.5
[M]- 368.12970 193.5
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.