CID 3078842

122945-78-2

Structural Information

Molecular Formula
C20H11BrN2OS2
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)N=C4N(C3=O)C(=CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C20H11BrN2OS2/c21-14-8-6-12(7-9-14)16-11-25-20-22-18-15(19(24)23(16)20)10-17(26-18)13-4-2-1-3-5-13/h1-11H
InChIKey
XYFHGDKUADOTQF-UHFFFAOYSA-N
Compound name
12-(4-bromophenyl)-5-phenyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.94962 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.95690 179.5
[M+Na]+ 460.93884 198.8
[M-H]- 436.94234 193.8
[M+NH4]+ 455.98344 198.4
[M+K]+ 476.91278 185.2
[M+H-H2O]+ 420.94688 181.8
[M+HCOO]- 482.94782 194.4
[M+CH3COO]- 496.96347 195.0
[M+Na-2H]- 458.92429 183.6
[M]+ 437.94907 206.1
[M]- 437.95017 206.1
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.