CID 3077776

Brn 4262729

Structural Information

Molecular Formula
C9H7ClN4S3
SMILES
CCCSC1=NSC2=C1C3=C(S2)C(=NN=N3)Cl
InChI
InChI=1S/C9H7ClN4S3/c1-2-3-15-8-4-5-6(7(10)12-14-11-5)16-9(4)17-13-8/h2-3H2,1H3
InChIKey
AMHTVBDTQCSZDX-UHFFFAOYSA-N
Compound name
9-chloro-3-propylsulfanyl-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

301.95215 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.95943 160.8
[M+Na]+ 324.94137 175.4
[M+NH4]+ 319.98597 170.4
[M+K]+ 340.91531 165.1
[M-H]- 300.94487 162.7
[M+Na-2H]- 322.92682 164.3
[M]+ 301.95160 165.2
[M]- 301.95270 165.2
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.