CID 3086671

Atreleuton

Structural Information

Molecular Formula
C16H15FN2O2S
SMILES
C[C@H](C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O
InChI
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
InChIKey
MMSNEKOTSJRTRI-LLVKDONJSA-N
Compound name
1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

29
References

1868
Patents

318.08383 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09111 182.7
[M+Na]+ 341.07305 191.1
[M-H]- 317.07655 185.8
[M+NH4]+ 336.11765 196.5
[M+K]+ 357.04699 185.5
[M+H-H2O]+ 301.08109 168.5
[M+HCOO]- 363.08203 194.2
[M+CH3COO]- 377.09768 213.3
[M+Na-2H]- 339.05850 178.0
[M]+ 318.08328 176.7
[M]- 318.08438 176.7
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

patents stripe