CID 17954204

23166-82-7

Structural Information

Molecular Formula
C10H12ClN
SMILES
C1CNCCC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C10H12ClN/c11-10-2-1-8-3-5-12-6-4-9(8)7-10/h1-2,7,12H,3-6H2
InChIKey
ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Compound name
7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

181.06583 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.073106 133.3
[M+Na]+ 204.055048 140.3
[M-H]- 180.058554 135.6
[M+NH4]+ 199.099653 152.1
[M+K]+ 220.028988 139.2
[M+H-H2O]+ 164.063090 128.0
[M+HCOO]- 226.064031 147.1
[M+CH3COO]- 240.079681 145.2
[M+Na-2H]- 202.040496 140.4
[M]+ 181.06528142 127.6
[M]- 181.06637858 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

literature stripe

Patent stripe

patents stripe