CID 3040881

Brn 2913820

Structural Information

Molecular Formula
C22H27NO4S
SMILES
CCOC(C(=O)C1=CC=C(C=C1)SCCC(C)C)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C22H27NO4S/c1-4-27-21(23-18-9-5-17(6-10-18)22(25)26)20(24)16-7-11-19(12-8-16)28-14-13-15(2)3/h5-12,15,21,23H,4,13-14H2,1-3H3,(H,25,26)
InChIKey
KIFQXXMLQBKWBZ-UHFFFAOYSA-N
Compound name
4-[[1-ethoxy-2-[4-(3-methylbutylsulfanyl)phenyl]-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.16608 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17336 197.2
[M+Na]+ 424.15530 199.4
[M-H]- 400.15880 201.2
[M+NH4]+ 419.19990 206.8
[M+K]+ 440.12924 195.3
[M+H-H2O]+ 384.16334 188.3
[M+HCOO]- 446.16428 210.1
[M+CH3COO]- 460.17993 224.3
[M+Na-2H]- 422.14075 193.1
[M]+ 401.16553 201.2
[M]- 401.16663 201.2
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.