CID 121938

8,9-dichloro-2,3,4,5-tetrahydro-1h-2-benzazepine

Structural Information

Molecular Formula
C10H11Cl2N
SMILES
C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl
InChI
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
InChIKey
IADAQXMUWITWNG-UHFFFAOYSA-N
Compound name
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

487
Patents

215.02686 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03414 138.9
[M+Na]+ 238.01608 147.9
[M-H]- 214.01958 140.6
[M+NH4]+ 233.06068 157.2
[M+K]+ 253.99002 145.7
[M+H-H2O]+ 198.02412 133.7
[M+HCOO]- 260.02506 148.0
[M+CH3COO]- 274.04071 150.6
[M+Na-2H]- 236.00153 144.7
[M]+ 215.02631 134.5
[M]- 215.02741 134.5
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