CID 16413849

331461-98-4

Structural Information

Molecular Formula
C20H19ClN2O4S
SMILES
C1CCC(CC1)SC2=C(C=C(C=C2)[N+](=O)[O-])/C=N/OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN2O4S/c21-16-8-6-14(7-9-16)20(24)27-22-13-15-12-17(23(25)26)10-11-19(15)28-18-4-2-1-3-5-18/h6-13,18H,1-5H2/b22-13+
InChIKey
WZLQERPUFVACNE-LPYMAVHISA-N
Compound name
[(E)-(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0754 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08268 196.9
[M+Na]+ 441.06462 199.5
[M-H]- 417.06812 206.1
[M+NH4]+ 436.10922 206.8
[M+K]+ 457.03856 189.9
[M+H-H2O]+ 401.07266 192.3
[M+HCOO]- 463.07360 209.6
[M+CH3COO]- 477.08925 218.3
[M+Na-2H]- 439.05007 197.7
[M]+ 418.07485 196.8
[M]- 418.07595 196.8
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.