CID 369890

Nsc642085

Structural Information

Molecular Formula
C14H10BrN3S
SMILES
C1C2=NC3=C(N2C(S1)C4=CC=CC=C4Br)C=CC=N3
InChI
InChI=1S/C14H10BrN3S/c15-10-5-2-1-4-9(10)14-18-11-6-3-7-16-13(11)17-12(18)8-19-14/h1-7,14H,8H2
InChIKey
SALBGCSGUJCRFD-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)-4-thia-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.97787 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.98515 159.6
[M+Na]+ 353.96709 176.1
[M-H]- 329.97059 168.9
[M+NH4]+ 349.01169 180.7
[M+K]+ 369.94103 164.0
[M+H-H2O]+ 313.97513 160.4
[M+HCOO]- 375.97607 175.5
[M+CH3COO]- 389.99172 174.9
[M+Na-2H]- 351.95254 164.4
[M]+ 330.97732 182.3
[M]- 330.97842 182.3
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.