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
2
Annotation Hits

0
References

7114
Patents

445.17117 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17845 211.5
[M+Na]+ 468.16039 213.9
[M-H]- 444.16389 220.6
[M+NH4]+ 463.20499 220.0
[M+K]+ 484.13433 208.1
[M+H-H2O]+ 428.16843 200.4
[M+HCOO]- 490.16937 228.2
[M+CH3COO]- 504.18502 233.3
[M+Na-2H]- 466.14584 209.7
[M]+ 445.17062 215.9
[M]- 445.17172 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