CID 3136844

4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline

Structural Information

Molecular Formula
C19H16BrNO2
SMILES
C1C=CC2C1C(NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2
InChIKey
YOLTZIVRJAPVPH-UHFFFAOYSA-N
Compound name
4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

59
References

11
Patents

369.03644 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04372 184.5
[M+Na]+ 392.02566 195.4
[M-H]- 368.02916 194.8
[M+NH4]+ 387.07026 202.4
[M+K]+ 407.99960 185.2
[M+H-H2O]+ 352.03370 185.0
[M+HCOO]- 414.03464 197.3
[M+CH3COO]- 428.05029 196.7
[M+Na-2H]- 390.01111 187.0
[M]+ 369.03589 201.6
[M]- 369.03699 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe