CID 3075351

2h-pyrazolo(4,3-c)quinoline-4-ethanamine, 2-(2-benzothiazolyl)-7-chloro-n-ethyl-

Structural Information

Molecular Formula
C21H18ClN5S
SMILES
CCNCCC1=NC2=C(C=CC(=C2)Cl)C3=NN(C=C13)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C21H18ClN5S/c1-2-23-10-9-16-15-12-27(21-25-17-5-3-4-6-19(17)28-21)26-20(15)14-8-7-13(22)11-18(14)24-16/h3-8,11-12,23H,2,9-10H2,1H3
InChIKey
ASZCMPLKWRQVRG-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09714 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10442 194.2
[M+Na]+ 430.08636 208.8
[M-H]- 406.08986 200.5
[M+NH4]+ 425.13096 208.5
[M+K]+ 446.06030 199.7
[M+H-H2O]+ 390.09440 185.7
[M+HCOO]- 452.09534 206.4
[M+CH3COO]- 466.11099 205.0
[M+Na-2H]- 428.07181 197.1
[M]+ 407.09659 204.6
[M]- 407.09769 204.6
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.