CID 382391

152423-09-1

Structural Information

Molecular Formula
C13H7ClN4OS
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=O)N23)Cl
InChI
InChI=1S/C13H7ClN4OS/c14-8-3-1-7(2-4-8)10-6-20-13-16-11-9(5-15-17-11)12(19)18(10)13/h1-6H,(H,15,17)
InChIKey
SZUOUFXDFQIXDE-UHFFFAOYSA-N
Compound name
12-(4-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[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

302.0029 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01018 163.7
[M+Na]+ 324.99212 180.5
[M-H]- 300.99562 168.7
[M+NH4]+ 320.03672 180.9
[M+K]+ 340.96606 172.6
[M+H-H2O]+ 285.00016 157.0
[M+HCOO]- 347.00110 176.7
[M+CH3COO]- 361.01675 176.9
[M+Na-2H]- 322.97757 167.0
[M]+ 302.00235 171.8
[M]- 302.00345 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.