CID 123981

Benalfocin

Structural Information

Molecular Formula
C11H14ClN
SMILES
CN1CCC2=C(CC1)C(=CC=C2)Cl
InChI
InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3
InChIKey
RSRUDTPYRBLHEO-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

79
References

79
Patents

195.08148 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.08876 136.9
[M+Na]+ 218.07070 144.8
[M-H]- 194.07420 140.7
[M+NH4]+ 213.11530 156.2
[M+K]+ 234.04464 144.3
[M+H-H2O]+ 178.07874 131.4
[M+HCOO]- 240.07968 151.8
[M+CH3COO]- 254.09533 149.4
[M+Na-2H]- 216.05615 143.3
[M]+ 195.08093 133.6
[M]- 195.08203 133.6
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.