CID 145867401

2375274-43-2

Structural Information

Molecular Formula
C11H12BrN
SMILES
C1C2CC1C3=C(C=C(C=C3)Br)NC2
InChI
InChI=1S/C11H12BrN/c12-9-1-2-10-8-3-7(4-8)6-13-11(10)5-9/h1-2,5,7-8,13H,3-4,6H2
InChIKey
VHQRHOOTWCMGGE-UHFFFAOYSA-N
Compound name
5-bromo-8-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.0153 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.022576 156.3
[M+Na]+ 260.004518 167.4
[M-H]- 236.008024 161.7
[M+NH4]+ 255.049123 172.4
[M+K]+ 275.978458 159.2
[M+H-H2O]+ 220.012560 158.9
[M+HCOO]- 282.013501 167.2
[M+CH3COO]- 296.029151 167.5
[M+Na-2H]- 257.989966 165.6
[M]+ 237.01475142 174.7
[M]- 237.01584858 174.7
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

No patent data available for this compound.