CID 38065

38555-07-6

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CC(C)NCC(COC1=CC=CC=C1C#N)O
InChI
InChI=1S/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3
InChIKey
YTTFGUYTPJYRBQ-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

234.13683 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 156.7
[M+Na]+ 257.126048 163.5
[M-H]- 233.129554 158.1
[M+NH4]+ 252.170653 171.6
[M+K]+ 273.099988 160.9
[M+H-H2O]+ 217.134090 143.6
[M+HCOO]- 279.135031 174.4
[M+CH3COO]- 293.150681 204.8
[M+Na-2H]- 255.111496 158.9
[M]+ 234.13628142 152.0
[M]- 234.13737858 152.0
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