CID 3013618

Nsc705831

Structural Information

Molecular Formula
C12H14BrN3S
SMILES
CCN1CCCN2C3=C(C=C(C=C31)Br)NC2=S
InChI
InChI=1S/C12H14BrN3S/c1-2-15-4-3-5-16-11-9(14-12(16)17)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H,14,17)
InChIKey
VZDPFAQHQRCIEW-UHFFFAOYSA-N
Compound name
6-bromo-9-ethyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0092 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01648 154.3
[M+Na]+ 333.99842 167.9
[M-H]- 310.00192 159.1
[M+NH4]+ 329.04302 173.1
[M+K]+ 349.97236 158.3
[M+H-H2O]+ 294.00646 154.4
[M+HCOO]- 356.00740 165.4
[M+CH3COO]- 370.02305 167.6
[M+Na-2H]- 331.98387 158.7
[M]+ 311.00865 171.8
[M]- 311.00975 171.8
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

No patent data available for this compound.