CID 146049792

2413877-95-7

Structural Information

Molecular Formula
C13H17BrN2O2S
SMILES
CC(C)(C)OC(=O)N1C2CCC1C3=C(C2)N=C(S3)Br
InChI
InChI=1S/C13H17BrN2O2S/c1-13(2,3)18-12(17)16-7-4-5-9(16)10-8(6-7)15-11(14)19-10/h7,9H,4-6H2,1-3H3
InChIKey
XHWNCWKHJIFTJO-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0194 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02668 172.3
[M+Na]+ 367.00862 184.9
[M-H]- 343.01212 177.0
[M+NH4]+ 362.05322 194.6
[M+K]+ 382.98256 174.9
[M+H-H2O]+ 327.01666 174.6
[M+HCOO]- 389.01760 181.5
[M+CH3COO]- 403.03325 204.7
[M+Na-2H]- 364.99407 174.2
[M]+ 344.01885 194.8
[M]- 344.01995 194.8
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.