CID 3077771

Brn 4268929

Structural Information

Molecular Formula
C13H7ClN4S3
SMILES
C1=CC=C(C=C1)CSC2=C3C4=C(C(=NN=N4)Cl)SC3=NS2
InChI
InChI=1S/C13H7ClN4S3/c14-11-10-9(15-18-16-11)8-12(20-10)17-21-13(8)19-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
PQRSYBLFCMCWTM-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-9-chloro-4,7-dithia-5,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.95215 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.95943 168.3
[M+Na]+ 372.94137 185.3
[M+NH4]+ 367.98597 178.6
[M+K]+ 388.91531 173.9
[M-H]- 348.94487 172.9
[M+Na-2H]- 370.92682 175.3
[M]+ 349.95160 174.0
[M]- 349.95270 174.0
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.