CID 3077775

Brn 4260072

Structural Information

Molecular Formula
C7H3ClN4S3
SMILES
CSC1=NSC2=C1C3=C(S2)C(=NN=N3)Cl
InChI
InChI=1S/C7H3ClN4S3/c1-13-6-2-3-4(5(8)10-12-9-3)14-7(2)15-11-6/h1H3
InChIKey
LIJPIIZMXUSVQH-UHFFFAOYSA-N
Compound name
9-chloro-3-methylsulfanyl-5,7-dithia-4,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.92084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.92812 152.9
[M+Na]+ 296.91006 168.0
[M+NH4]+ 291.95466 162.8
[M+K]+ 312.88400 158.1
[M-H]- 272.91356 155.0
[M+Na-2H]- 294.89551 156.9
[M]+ 273.92029 157.4
[M]- 273.92139 157.4
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.