CID 388518

Nsc683502

Structural Information

Molecular Formula
C12H9ClN4S2
SMILES
C1C2C3=NN=CN3C4=C(C=CC(=C4)Cl)C(=S)N2CS1
InChI
InChI=1S/C12H9ClN4S2/c13-7-1-2-8-9(3-7)16-5-14-15-11(16)10-4-19-6-17(10)12(8)18/h1-3,5,10H,4,6H2
InChIKey
UBQPVFVEVXBWGL-UHFFFAOYSA-N
Compound name
16-chloro-9-thia-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.99573 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00301 167.2
[M+Na]+ 330.98495 180.3
[M-H]- 306.98845 170.6
[M+NH4]+ 326.02955 185.0
[M+K]+ 346.95889 177.1
[M+H-H2O]+ 290.99299 160.8
[M+HCOO]- 352.99393 170.2
[M+CH3COO]- 367.00958 177.9
[M+Na-2H]- 328.97040 165.9
[M]+ 307.99518 168.8
[M]- 307.99628 168.8
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.