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]+ 327.11618 175.7
[M+Na]+ 349.09812 182.8
[M-H]- 325.10162 186.1
[M+NH4]+ 344.14272 193.5
[M+K]+ 365.07206 179.8
[M+H-H2O]+ 309.10616 167.3
[M+HCOO]- 371.10710 199.2
[M+CH3COO]- 385.12275 215.7
[M+Na-2H]- 347.08357 179.5
[M]+ 326.10835 183.2
[M]- 326.10945 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.