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

74
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

literature stripe

Patent stripe

patents stripe