CID 506528

Chembl353754

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3CCCCC3
InChI
InChI=1S/C21H25NO3S/c1-14(2)22(20(23)16-11-7-4-8-12-16)17-13-18(26-19(17)21(24)25)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,24,25)
InChIKey
JODZOJIVVZXQBC-UHFFFAOYSA-N
Compound name
3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

371.15552 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16280 190.0
[M+Na]+ 394.14474 191.9
[M-H]- 370.14824 198.6
[M+NH4]+ 389.18934 203.2
[M+K]+ 410.11868 188.8
[M+H-H2O]+ 354.15278 182.2
[M+HCOO]- 416.15372 202.8
[M+CH3COO]- 430.16937 217.9
[M+Na-2H]- 392.13019 184.1
[M]+ 371.15497 188.5
[M]- 371.15607 188.5
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.