CID 127404

Isamoltane

Structural Information

Molecular Formula
C16H22N2O2
SMILES
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O
InChI
InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3
InChIKey
XVTVPGKWYHWYAD-UHFFFAOYSA-N
Compound name
1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

260
Patents

274.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 165.9
[M+Na]+ 297.15734 170.3
[M-H]- 273.16084 169.6
[M+NH4]+ 292.20194 181.2
[M+K]+ 313.13128 167.3
[M+H-H2O]+ 257.16538 157.6
[M+HCOO]- 319.16632 187.1
[M+CH3COO]- 333.18197 199.8
[M+Na-2H]- 295.14279 167.3
[M]+ 274.16757 166.4
[M]- 274.16867 166.4
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