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]+ 244.13321 161.8
[M+Na]+ 266.11515 169.4
[M-H]- 242.11865 164.6
[M+NH4]+ 261.15975 177.7
[M+K]+ 282.08909 162.5
[M+H-H2O]+ 226.12319 149.5
[M+HCOO]- 288.12413 175.4
[M+CH3COO]- 302.13978 198.0
[M+Na-2H]- 264.10060 164.1
[M]+ 243.12538 151.0
[M]- 243.12648 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.