CID 3241

Epinastine

Structural Information

Molecular Formula
C16H15N3
SMILES
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N
InChI
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
InChIKey
WHWZLSFABNNENI-UHFFFAOYSA-N
Compound name
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

226
References

14957
Patents

249.1266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.13388 156.1
[M+Na]+ 272.11582 165.2
[M-H]- 248.11932 161.3
[M+NH4]+ 267.16042 174.5
[M+K]+ 288.08976 162.2
[M+H-H2O]+ 232.12386 149.0
[M+HCOO]- 294.12480 174.8
[M+CH3COO]- 308.14045 167.8
[M+Na-2H]- 270.10127 162.8
[M]+ 249.12605 152.1
[M]- 249.12715 152.1
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.