CID 46864071

8-nitro-2,3,4,5-tetrahydro-1h-1-benzazepine hydrochloride

Structural Information

Molecular Formula
C10H12N2O2
SMILES
C1CCNC2=C(C1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O2/c13-12(14)9-5-4-8-3-1-2-6-11-10(8)7-9/h4-5,7,11H,1-3,6H2
InChIKey
PVXOIYWWBOZBCJ-UHFFFAOYSA-N
Compound name
8-nitro-2,3,4,5-tetrahydro-1H-1-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

192.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09715 140.4
[M+Na]+ 215.07909 151.1
[M+NH4]+ 210.12369 148.2
[M+K]+ 231.05303 148.6
[M-H]- 191.08259 143.1
[M+Na-2H]- 213.06454 145.7
[M]+ 192.08932 142.5
[M]- 192.09042 142.5
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