CID 169490797

N-nitroso-duloxetine

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
CN(CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32)N=O
InChI
InChI=1S/C18H18N2O2S/c1-20(19-21)12-11-17(18-10-5-13-23-18)22-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17H,11-12H2,1H3/t17-/m0/s1
InChIKey
RPVCVCXTFJVSSY-KRWDZBQOSA-N
Compound name
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1089 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.116176 175.7
[M+Na]+ 349.098118 182.8
[M-H]- 325.101624 186.1
[M+NH4]+ 344.142723 193.5
[M+K]+ 365.072058 179.8
[M+H-H2O]+ 309.106160 167.3
[M+HCOO]- 371.107101 199.2
[M+CH3COO]- 385.122751 215.7
[M+Na-2H]- 347.083566 179.5
[M]+ 326.10835142 183.2
[M]- 326.10944858 183.2
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.