CID 388513

Nsc683497

Structural Information

Molecular Formula
C12H9ClN4OS
SMILES
C1C2C3=NN=CN3C4=C(C=C(C=C4)Cl)C(=O)N2CS1
InChI
InChI=1S/C12H9ClN4OS/c13-7-1-2-9-8(3-7)12(18)17-6-19-4-10(17)11-15-14-5-16(9)11/h1-3,5,10H,4,6H2
InChIKey
LKTXMUHEQSSFEG-UHFFFAOYSA-N
Compound name
15-chloro-9-thia-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.01855 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02583 163.6
[M+Na]+ 315.00777 176.6
[M-H]- 291.01127 167.3
[M+NH4]+ 310.05237 181.6
[M+K]+ 330.98171 173.7
[M+H-H2O]+ 275.01581 155.7
[M+HCOO]- 337.01675 171.5
[M+CH3COO]- 351.03240 175.0
[M+Na-2H]- 312.99322 164.3
[M]+ 292.01800 165.3
[M]- 292.01910 165.3
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.