CID 3066766

111093-27-7

Structural Information

Molecular Formula
C22H18N2O5S
SMILES
CCOC1=CC(=C(C=C1)NC(=O)S)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18N2O5S/c1-2-29-16-9-11-20(23-22(26)30)18(13-16)17-10-8-15(24(27)28)12-19(17)21(25)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,23,26,30)
InChIKey
OABZBKNMYFHBNZ-UHFFFAOYSA-N
Compound name
[2-(2-benzoyl-4-nitrophenyl)-4-ethoxyphenyl]carbamothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.09363 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 194.4
[M+Na]+ 445.08285 208.2
[M+NH4]+ 440.12745 200.7
[M+K]+ 461.05679 202.2
[M-H]- 421.08635 201.5
[M+Na-2H]- 443.06830 203.3
[M]+ 422.09308 198.7
[M]- 422.09418 198.7
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.