CID 162579

Kayahope

Structural Information

Molecular Formula
C15H14ClNO3S
SMILES
CCCSC1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H14ClNO3S/c1-2-9-21-15-10-13(7-8-14(15)16)20-12-5-3-11(4-6-12)17(18)19/h3-8,10H,2,9H2,1H3
InChIKey
SPJLQKZVWZEOOR-UHFFFAOYSA-N
Compound name
1-chloro-4-(4-nitrophenoxy)-2-propylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

323.0383 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04558 168.4
[M+Na]+ 346.02752 184.3
[M+NH4]+ 341.07212 177.5
[M+K]+ 362.00146 176.1
[M-H]- 322.03102 174.6
[M+Na-2H]- 344.01297 176.9
[M]+ 323.03775 173.3
[M]- 323.03885 173.3
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