CID 9819042

71636-62-9

Structural Information

Molecular Formula
C16H16BrNO2
SMILES
C1CNCC(C2=CC(=C(C(=C21)Br)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H16BrNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
InChIKey
XKTGLDSNABUNGD-UHFFFAOYSA-N
Compound name
9-bromo-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

333.03644 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04372 168.3
[M+Na]+ 356.02566 176.6
[M-H]- 332.02916 174.2
[M+NH4]+ 351.07026 182.9
[M+K]+ 371.99960 168.2
[M+H-H2O]+ 316.03370 168.3
[M+HCOO]- 378.03464 181.2
[M+CH3COO]- 392.05029 179.3
[M+Na-2H]- 354.01111 172.6
[M]+ 333.03589 178.8
[M]- 333.03699 178.8
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