CID 3047787

Neltenexine

Structural Information

Molecular Formula
C18H20Br2N2O2S
SMILES
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)NC(=O)C3=CC=CS3)O
InChI
InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)
InChIKey
SSLHKNBKUBAHJY-UHFFFAOYSA-N
Compound name
N-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1780
Patents

485.9612 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.96848 179.1
[M+Na]+ 508.95042 185.9
[M-H]- 484.95392 188.5
[M+NH4]+ 503.99502 192.7
[M+K]+ 524.92436 168.8
[M+H-H2O]+ 468.95846 185.2
[M+HCOO]- 530.95940 188.8
[M+CH3COO]- 544.97505 229.0
[M+Na-2H]- 506.93587 179.3
[M]+ 485.96065 210.2
[M]- 485.96175 210.2
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