CID 46937036

Ns00072201

Structural Information

Molecular Formula
C12H9F6N3OS
SMILES
C1=C(C=C(C=C1C(F)(F)F)N[C@@H]([C@@H](C#N)C(=O)N)S)C(F)(F)F
InChI
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1
InChIKey
ZTUMRSFHUOBXAC-WCBMZHEXSA-N
Compound name
(2S,3R)-3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.03705 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04433 172.6
[M+Na]+ 380.02627 179.8
[M-H]- 356.02977 168.0
[M+NH4]+ 375.07087 183.0
[M+K]+ 396.00021 177.0
[M+H-H2O]+ 340.03431 155.2
[M+HCOO]- 402.03525 177.6
[M+CH3COO]- 416.05090 225.1
[M+Na-2H]- 378.01172 169.6
[M]+ 357.03650 159.6
[M]- 357.03760 159.6
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.