CID 205857

Bs-38

Structural Information

Molecular Formula
C16H24N2O
SMILES
CC(C(C1=CC=CC=C1)O)NCC(C)(C)CCC#N
InChI
InChI=1S/C16H24N2O/c1-13(15(19)14-8-5-4-6-9-14)18-12-16(2,3)10-7-11-17/h4-6,8-9,13,15,18-19H,7,10,12H2,1-3H3
InChIKey
ALGQZJURYHXVIP-UHFFFAOYSA-N
Compound name
5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4,4-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

260.18887 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.196146 169.6
[M+Na]+ 283.178088 174.9
[M-H]- 259.181594 170.5
[M+NH4]+ 278.222693 183.4
[M+K]+ 299.152028 171.5
[M+H-H2O]+ 243.186130 156.5
[M+HCOO]- 305.187071 184.7
[M+CH3COO]- 319.202721 210.3
[M+Na-2H]- 281.163536 171.3
[M]+ 260.18832142 163.8
[M]- 260.18941858 163.8
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.