CID 37346

36039-41-5

Structural Information

Molecular Formula
C7H6BrNO
SMILES
C1=CC=C(C(=O)C(=C1)N)Br
InChI
InChI=1S/C7H6BrNO/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,9,10)
InChIKey
PIDKCMXFTVKLLV-UHFFFAOYSA-N
Compound name
2-amino-7-bromocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

198.96329 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.97057 126.5
[M+Na]+ 221.95251 136.8
[M-H]- 197.95601 133.8
[M+NH4]+ 216.99711 147.6
[M+K]+ 237.92645 130.9
[M+H-H2O]+ 181.96055 127.1
[M+HCOO]- 243.96149 148.9
[M+CH3COO]- 257.97714 185.2
[M+Na-2H]- 219.93796 134.3
[M]+ 198.96274 140.0
[M]- 198.96384 140.0
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