CID 218951

41416-54-0

Structural Information

Molecular Formula
C15H17NO2
SMILES
C#CC1(CCC(CC1)C2=CC=CC=C2)NC(=O)O
InChI
InChI=1S/C15H17NO2/c1-2-15(16-14(17)18)10-8-13(9-11-15)12-6-4-3-5-7-12/h1,3-7,13,16H,8-11H2,(H,17,18)
InChIKey
ISTRJHCBMWHJSL-UHFFFAOYSA-N
Compound name
(1-ethynyl-4-phenylcyclohexyl)carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.133206 161.8
[M+Na]+ 266.115148 169.4
[M-H]- 242.118654 164.6
[M+NH4]+ 261.159753 177.7
[M+K]+ 282.089088 162.5
[M+H-H2O]+ 226.123190 149.5
[M+HCOO]- 288.124131 175.4
[M+CH3COO]- 302.139781 198.0
[M+Na-2H]- 264.100596 164.1
[M]+ 243.12538142 151.0
[M]- 243.12647858 151.0
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.