CID 4047517

4-(4-bromophenyl)-8-chloro-9-nitro-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-6-ol

Structural Information

Molecular Formula
C18H14BrClN2O3
SMILES
C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H14BrClN2O3/c19-10-6-4-9(5-7-10)16-12-3-1-2-11(12)15-17(21-16)14(23)8-13(20)18(15)22(24)25/h1-2,4-8,11-12,16,21,23H,3H2
InChIKey
FKOOCCZQGUDXHM-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-8-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

419.98764 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.99492 192.7
[M+Na]+ 442.97686 202.9
[M-H]- 418.98036 199.6
[M+NH4]+ 438.02146 207.9
[M+K]+ 458.95080 184.7
[M+H-H2O]+ 402.98490 196.2
[M+HCOO]- 464.98584 202.9
[M+CH3COO]- 479.00149 210.4
[M+Na-2H]- 440.96231 196.3
[M]+ 419.98709 209.4
[M]- 419.98819 209.4
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