CID 3005458

Nsc705832

Structural Information

Molecular Formula
C13H16BrN3S
SMILES
CCN1CC(CN2C3=C(C=C(C=C31)Br)NC2=S)C
InChI
InChI=1S/C13H16BrN3S/c1-3-16-6-8(2)7-17-12-10(15-13(17)18)4-9(14)5-11(12)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)
InChIKey
ZQVMOHHXTUFOPG-UHFFFAOYSA-N
Compound name
6-bromo-9-ethyl-11-methyl-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

325.02484 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03212 158.6
[M+Na]+ 348.01406 172.5
[M-H]- 324.01756 163.5
[M+NH4]+ 343.05866 177.1
[M+K]+ 363.98800 162.7
[M+H-H2O]+ 308.02210 158.6
[M+HCOO]- 370.02304 169.3
[M+CH3COO]- 384.03869 171.7
[M+Na-2H]- 345.99951 161.9
[M]+ 325.02429 176.7
[M]- 325.02539 176.7
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.