CID 389137

Nsc684822

Structural Information

Molecular Formula
C24H23ClF3N5O5S
SMILES
CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=NC(=C2)C)C)NC(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C24H23ClF3N5O5S/c1-4-38-22(35)23(24(26,27)28,32-21(34)16-6-5-7-17(25)13-16)31-18-8-10-19(11-9-18)39(36,37)33-20-12-14(2)29-15(3)30-20/h5-13,31H,4H2,1-3H3,(H,32,34)(H,29,30,33)
InChIKey
IPJFEUBKUYTZIL-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-chlorobenzoyl)amino]-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.1061 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.11338 228.1
[M+Na]+ 608.09532 233.1
[M-H]- 584.09882 231.4
[M+NH4]+ 603.13992 228.5
[M+K]+ 624.06926 227.3
[M+H-H2O]+ 568.10336 215.6
[M+HCOO]- 630.10430 233.0
[M+CH3COO]- 644.11995 256.3
[M+Na-2H]- 606.08077 232.0
[M]+ 585.10555 230.8
[M]- 585.10665 230.8
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.