CID 2068103

(2e)-4-({4-[(heptafluoropropyl)sulfanyl]phenyl}amino)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C13H8F7NO3S
SMILES
C1=CC(=CC=C1NC(=O)/C=C/C(=O)O)SC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F7NO3S/c14-11(15,12(16,17)18)13(19,20)25-8-3-1-7(2-4-8)21-9(22)5-6-10(23)24/h1-6H,(H,21,22)(H,23,24)/b6-5+
InChIKey
PJMJPLPCWSRRDH-AATRIKPKSA-N
Compound name
(E)-4-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

391.01132 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.01860 175.6
[M+Na]+ 414.00054 182.1
[M-H]- 390.00404 168.3
[M+NH4]+ 409.04514 185.7
[M+K]+ 429.97448 176.6
[M+H-H2O]+ 374.00858 163.7
[M+HCOO]- 436.00952 180.1
[M+CH3COO]- 450.02517 214.4
[M+Na-2H]- 411.98599 175.2
[M]+ 391.01077 167.2
[M]- 391.01187 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.