CID 393706

Nsc696140

Structural Information

Molecular Formula
C18H14F3N3O4S
SMILES
CCOC(=O)C1=NC2=C(C=CC(=C2)C(F)(F)F)N=C1NC3=CC=C(S3)C(=O)OC
InChI
InChI=1S/C18H14F3N3O4S/c1-3-28-17(26)14-15(24-13-7-6-12(29-13)16(25)27-2)23-10-5-4-9(18(19,20)21)8-11(10)22-14/h4-8H,3H2,1-2H3,(H,23,24)
InChIKey
VFHLGFVUVVQYSB-UHFFFAOYSA-N
Compound name
ethyl 3-[(5-methoxycarbonylthiophen-2-yl)amino]-7-(trifluoromethyl)quinoxaline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0657 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07298 194.0
[M+Na]+ 448.05492 203.8
[M-H]- 424.05842 196.3
[M+NH4]+ 443.09952 204.5
[M+K]+ 464.02886 198.9
[M+H-H2O]+ 408.06296 183.3
[M+HCOO]- 470.06390 206.7
[M+CH3COO]- 484.07955 224.5
[M+Na-2H]- 446.04037 194.5
[M]+ 425.06515 199.0
[M]- 425.06625 199.0
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.