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
2
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]+ 285.105606 178.7
[M+Na]+ 307.087548 187.2
[M-H]- 283.091054 182.9
[M+NH4]+ 302.132153 193.8
[M+K]+ 323.061488 180.6
[M+H-H2O]+ 267.095590 165.3
[M+HCOO]- 329.096531 191.9
[M+CH3COO]- 343.112181 207.2
[M+Na-2H]- 305.072996 175.8
[M]+ 284.09778142 172.7
[M]- 284.09887858 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

literature stripe

Patent stripe

patents stripe