CID 188957

Ismine

Structural Information

Molecular Formula
C15H15NO3
SMILES
CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3
InChI
InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3
InChIKey
GSEKYIWUAPZIEF-UHFFFAOYSA-N
Compound name
[6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

150
Patents

257.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.112476 156.6
[M+Na]+ 280.094418 164.7
[M-H]- 256.097924 164.7
[M+NH4]+ 275.139023 172.9
[M+K]+ 296.068358 162.9
[M+H-H2O]+ 240.102460 150.2
[M+HCOO]- 302.103401 178.1
[M+CH3COO]- 316.119051 169.5
[M+Na-2H]- 278.079866 163.0
[M]+ 257.10465142 158.5
[M]- 257.10574858 158.5
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