CID 375027

Nsc653853

Structural Information

Molecular Formula
C18H10BrN3
SMILES
C1=CC=C2C(=C1)C=CN3C2=C(C4=NC5=CC=CC=C5N=C43)Br
InChI
InChI=1S/C18H10BrN3/c19-15-16-18(21-14-8-4-3-7-13(14)20-16)22-10-9-11-5-1-2-6-12(11)17(15)22/h1-10H
InChIKey
HBLBVUNRKGGUAF-UHFFFAOYSA-N
Compound name
12-bromo-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18,20-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0058 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.01308 174.0
[M+Na]+ 369.99502 190.1
[M-H]- 345.99852 181.2
[M+NH4]+ 365.03962 193.0
[M+K]+ 385.96896 176.5
[M+H-H2O]+ 330.00306 171.9
[M+HCOO]- 392.00400 191.7
[M+CH3COO]- 406.01965 187.8
[M+Na-2H]- 367.98047 184.8
[M]+ 347.00525 196.2
[M]- 347.00635 196.2
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.