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 198.4
[M+Na]+ 445.08285 202.1
[M-H]- 421.08635 207.6
[M+NH4]+ 440.12745 206.5
[M+K]+ 461.05679 193.2
[M+H-H2O]+ 405.09089 192.4
[M+HCOO]- 467.09183 216.5
[M+CH3COO]- 481.10748 221.8
[M+Na-2H]- 443.06830 199.8
[M]+ 422.09308 199.9
[M]- 422.09418 199.9
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.