CID 25211608

Mao-b-in-1

Structural Information

Molecular Formula
C16H14F3N3O2S
SMILES
CC1=C(ON=C1C2=CC=C(S2)C(=O)N3CCC(CC3)C#N)C(F)(F)F
InChI
InChI=1S/C16H14F3N3O2S/c1-9-13(21-24-14(9)16(17,18)19)11-2-3-12(25-11)15(23)22-6-4-10(8-20)5-7-22/h2-3,10H,4-7H2,1H3
InChIKey
ZVHVXPKTOZCJJW-UHFFFAOYSA-N
Compound name
1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

369.0759 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.083176 180.9
[M+Na]+ 392.065118 192.1
[M-H]- 368.068624 184.1
[M+NH4]+ 387.109723 192.0
[M+K]+ 408.039058 187.4
[M+H-H2O]+ 352.073160 164.5
[M+HCOO]- 414.074101 188.6
[M+CH3COO]- 428.089751 219.7
[M+Na-2H]- 390.050566 176.4
[M]+ 369.07535142 175.0
[M]- 369.07644858 175.0
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.