CID 66833621

Schembl895799

Structural Information

Molecular Formula
C16H16N2OS
SMILES
C[C@@H](C#CC1=CC=C(S1)CC2=CC=CC=C2)NC(=O)N
InChI
InChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1
InChIKey
XRXFSKOKCIPNGH-LBPRGKRZSA-N
Compound name
[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

284.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10561 178.7
[M+Na]+ 307.08755 187.2
[M-H]- 283.09105 182.9
[M+NH4]+ 302.13215 193.8
[M+K]+ 323.06149 180.6
[M+H-H2O]+ 267.09559 165.3
[M+HCOO]- 329.09653 191.9
[M+CH3COO]- 343.11218 207.2
[M+Na-2H]- 305.07300 175.8
[M]+ 284.09778 172.7
[M]- 284.09888 172.7
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.