CID 16244466

6-chloro-2,3,4,5-tetrahydro-1h-1-benzazepine

Structural Information

Molecular Formula
C10H12ClN
SMILES
C1CCNC2=C(C1)C(=CC=C2)Cl
InChI
InChI=1S/C10H12ClN/c11-9-5-3-6-10-8(9)4-1-2-7-12-10/h3,5-6,12H,1-2,4,7H2
InChIKey
CBLJVSNJJAVSEL-UHFFFAOYSA-N
Compound name
6-chloro-2,3,4,5-tetrahydro-1H-1-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

181.06583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.07311 133.3
[M+Na]+ 204.05505 140.3
[M-H]- 180.05855 135.6
[M+NH4]+ 199.09965 152.1
[M+K]+ 220.02899 139.2
[M+H-H2O]+ 164.06309 128.0
[M+HCOO]- 226.06403 147.1
[M+CH3COO]- 240.07968 145.2
[M+Na-2H]- 202.04050 140.4
[M]+ 181.06528 127.6
[M]- 181.06638 127.6
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

patents stripe