CID 5929881

Hms1449b03

Structural Information

Molecular Formula
C12H10F3NO3S
SMILES
CSC1=C(C=CC=C1NC(=O)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO3S/c1-20-11-7(12(13,14)15)3-2-4-8(11)16-9(17)5-6-10(18)19/h2-6H,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKey
KSBYPTHNIMAQQK-AATRIKPKSA-N
Compound name
(E)-4-[2-methylsulfanyl-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.03336 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04064 162.2
[M+Na]+ 328.02258 169.3
[M-H]- 304.02608 160.5
[M+NH4]+ 323.06718 176.5
[M+K]+ 343.99652 164.5
[M+H-H2O]+ 288.03062 153.5
[M+HCOO]- 350.03156 174.3
[M+CH3COO]- 364.04721 200.6
[M+Na-2H]- 326.00803 161.4
[M]+ 305.03281 160.1
[M]- 305.03391 160.1
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.