CID 71767208

Tasipimidine

Structural Information

Molecular Formula
C13H16N2O2
SMILES
COC1=CC=CC2=C1CCOC2C3=NCCN3
InChI
InChI=1S/C13H16N2O2/c1-16-11-4-2-3-10-9(11)5-8-17-12(10)13-14-6-7-15-13/h2-4,12H,5-8H2,1H3,(H,14,15)
InChIKey
GHIKYGQWBRHEGU-UHFFFAOYSA-N
Compound name
2-(5-methoxy-3,4-dihydro-1H-isochromen-1-yl)-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

62
Patents

232.12119 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 151.5
[M+Na]+ 255.110408 158.3
[M-H]- 231.113914 155.2
[M+NH4]+ 250.155013 167.3
[M+K]+ 271.084348 155.5
[M+H-H2O]+ 215.118450 143.3
[M+HCOO]- 277.119391 167.8
[M+CH3COO]- 291.135041 162.8
[M+Na-2H]- 253.095856 156.0
[M]+ 232.12064142 148.9
[M]- 232.12173858 148.9
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