CID 3077770

Brn 4262730

Structural Information

Molecular Formula
C9H7ClN4S3
SMILES
CCCSC1=C2C3=C(C(=NN=N3)Cl)SC2=NS1
InChI
InChI=1S/C9H7ClN4S3/c1-2-3-15-9-4-5-6(7(10)12-14-11-5)16-8(4)13-17-9/h2-3H2,1H3
InChIKey
JOMREIOYVOPNFR-UHFFFAOYSA-N
Compound name
9-chloro-3-propylsulfanyl-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

301.95215 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.95943 155.9
[M+Na]+ 324.94137 173.5
[M-H]- 300.94487 158.4
[M+NH4]+ 319.98597 174.9
[M+K]+ 340.91531 166.6
[M+H-H2O]+ 284.94941 152.9
[M+HCOO]- 346.95035 159.9
[M+CH3COO]- 360.96600 169.0
[M+Na-2H]- 322.92682 157.1
[M]+ 301.95160 166.1
[M]- 301.95270 166.1
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.