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
8
Annotation Hits

226
References

15595
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

literature stripe

Patent stripe

patents stripe