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

1765
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.