CID 388520

Nsc683504

Structural Information

Molecular Formula
C12H8ClN3O2S2
SMILES
C1C2C3=NOC(=O)N3C4=C(C=C(C=C4)Cl)C(=S)N2CS1
InChI
InChI=1S/C12H8ClN3O2S2/c13-6-1-2-8-7(3-6)11(19)15-5-20-4-9(15)10-14-18-12(17)16(8)10/h1-3,9H,4-5H2
InChIKey
ZOGUITUFUCGBOY-UHFFFAOYSA-N
Compound name
15-chloro-12-sulfanylidene-4-oxa-9-thia-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),5,14,16-tetraen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.97464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.98192 170.5
[M+Na]+ 347.96386 183.9
[M-H]- 323.96736 176.0
[M+NH4]+ 343.00846 187.8
[M+K]+ 363.93780 182.2
[M+H-H2O]+ 307.97190 165.9
[M+HCOO]- 369.97284 174.4
[M+CH3COO]- 383.98849 181.9
[M+Na-2H]- 345.94931 169.7
[M]+ 324.97409 174.3
[M]- 324.97519 174.3
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.