CID 167471

253585-83-0

Structural Information

Molecular Formula
C27H27NO3S
SMILES
CCCCCCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
InChIKey
LOCXTTRLSIDGPS-UHFFFAOYSA-N
Compound name
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4321
Patents

445.17117 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.178446 211.5
[M+Na]+ 468.160388 213.9
[M-H]- 444.163894 220.6
[M+NH4]+ 463.204993 220.0
[M+K]+ 484.134328 208.1
[M+H-H2O]+ 428.168430 200.4
[M+HCOO]- 490.169371 228.2
[M+CH3COO]- 504.185021 233.3
[M+Na-2H]- 466.145836 209.7
[M]+ 445.17062142 215.9
[M]- 445.17171858 215.9
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

patents stripe