CID 1067965

327170-65-0

Structural Information

Molecular Formula
C17H13BrN2OS
SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H13BrN2OS/c18-11-6-4-9(5-7-11)15(21)16-14(19)12-8-10-2-1-3-13(10)20-17(12)22-16/h4-8H,1-3,19H2
InChIKey
HVXSMCXDWFNTCL-UHFFFAOYSA-N
Compound name
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

371.9932 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00048 174.8
[M+Na]+ 394.98242 189.0
[M-H]- 370.98592 185.6
[M+NH4]+ 390.02702 195.9
[M+K]+ 410.95636 176.2
[M+H-H2O]+ 354.99046 175.6
[M+HCOO]- 416.99140 191.2
[M+CH3COO]- 431.00705 189.0
[M+Na-2H]- 392.96787 176.6
[M]+ 371.99265 196.2
[M]- 371.99375 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

literature stripe

Patent stripe

No patent data available for this compound.