CID 383559

Nsc671977

Structural Information

Molecular Formula
C13H12F6N2O4
SMILES
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H12F6N2O4/c1-2-25-10(24)21-11(12(14,15)16,13(17,18)19)20-8-5-3-7(4-6-8)9(22)23/h3-6,20H,2H2,1H3,(H,21,24)(H,22,23)
InChIKey
OBYAPSBFZPVRQA-UHFFFAOYSA-N
Compound name
4-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.07013 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07741 174.3
[M+Na]+ 397.05935 180.1
[M-H]- 373.06285 168.8
[M+NH4]+ 392.10395 184.7
[M+K]+ 413.03329 177.7
[M+H-H2O]+ 357.06739 163.2
[M+HCOO]- 419.06833 186.1
[M+CH3COO]- 433.08398 215.6
[M+Na-2H]- 395.04480 177.3
[M]+ 374.06958 166.1
[M]- 374.07068 166.1
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.