CID 3073289

1-((1-methylethyl)amino)-3-((4,7,7-trimethylbicyclo(4.1.0)hept-3-yl)oxy)-2-propanol

Structural Information

Molecular Formula
C16H31NO2
SMILES
CC1CC2C(C2(C)C)CC1OCC(CNC(C)C)O
InChI
InChI=1S/C16H31NO2/c1-10(2)17-8-12(18)9-19-15-7-14-13(6-11(15)3)16(14,4)5/h10-15,17-18H,6-9H2,1-5H3
InChIKey
LPPPWLNHKNKMEK-UHFFFAOYSA-N
Compound name
1-(propan-2-ylamino)-3-[(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.23547 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.242746 164.7
[M+Na]+ 292.224688 170.8
[M-H]- 268.228194 167.9
[M+NH4]+ 287.269293 179.1
[M+K]+ 308.198628 168.1
[M+H-H2O]+ 252.232730 160.1
[M+HCOO]- 314.233671 180.2
[M+CH3COO]- 328.249321 207.0
[M+Na-2H]- 290.210136 165.4
[M]+ 269.23492142 167.6
[M]- 269.23601858 167.6
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.