CID 53397001

740842-89-1

Structural Information

Molecular Formula
C15H20BrNO2
SMILES
CC(C)(C)OC(=O)N1CCCC2=C(C1)C=CC(=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-4-5-11-9-13(16)7-6-12(11)10-17/h6-7,9H,4-5,8,10H2,1-3H3
InChIKey
IYEKKKPZDSSCCE-UHFFFAOYSA-N
Compound name
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

325.06775 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07503 164.2
[M+Na]+ 348.05697 172.3
[M-H]- 324.06047 170.6
[M+NH4]+ 343.10157 181.3
[M+K]+ 364.03091 166.2
[M+H-H2O]+ 308.06501 164.5
[M+HCOO]- 370.06595 178.2
[M+CH3COO]- 384.08160 204.4
[M+Na-2H]- 346.04242 169.4
[M]+ 325.06720 179.0
[M]- 325.06830 179.0
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