CID 58277873

876518-64-8

Structural Information

Molecular Formula
C16H22BrNO2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)C=C(C=C2)CBr
InChI
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-8-6-13-5-4-12(11-17)10-14(13)7-9-18/h4-5,10H,6-9,11H2,1-3H3
InChIKey
ZGERKFKYESJACP-UHFFFAOYSA-N
Compound name
tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

339.0834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09068 168.7
[M+Na]+ 362.07262 176.4
[M-H]- 338.07612 174.9
[M+NH4]+ 357.11722 185.2
[M+K]+ 378.04656 170.0
[M+H-H2O]+ 322.08066 168.7
[M+HCOO]- 384.08160 182.4
[M+CH3COO]- 398.09725 207.1
[M+Na-2H]- 360.05807 173.4
[M]+ 339.08285 183.8
[M]- 339.08395 183.8
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