CID 3067280

8-chloro-1-phenyl-3h-2-benzazepine 2-oxide

Structural Information

Molecular Formula
C16H12ClNO
SMILES
C1C=CC2=C(C=C(C=C2)Cl)C(=[N+]1[O-])C3=CC=CC=C3
InChI
InChI=1S/C16H12ClNO/c17-14-9-8-12-7-4-10-18(19)16(15(12)11-14)13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKey
MMAZIPBCTHYOBH-UHFFFAOYSA-N
Compound name
8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

269.06073 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06801 161.4
[M+Na]+ 292.04995 170.1
[M-H]- 268.05345 167.2
[M+NH4]+ 287.09455 176.5
[M+K]+ 308.02389 163.8
[M+H-H2O]+ 252.05799 159.2
[M+HCOO]- 314.05893 177.7
[M+CH3COO]- 328.07458 189.5
[M+Na-2H]- 290.03540 169.1
[M]+ 269.06018 158.4
[M]- 269.06128 158.4
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