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 148.1
[M+Na]+ 296.91006 166.6
[M-H]- 272.91356 151.0
[M+NH4]+ 291.95466 168.1
[M+K]+ 312.88400 160.2
[M+H-H2O]+ 256.91810 145.5
[M+HCOO]- 318.91904 152.7
[M+CH3COO]- 332.93469 162.0
[M+Na-2H]- 294.89551 150.1
[M]+ 273.92029 157.7
[M]- 273.92139 157.7
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.