CID 355214

Nsc608450

Structural Information

Molecular Formula
C12H6N4OS
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CN=CN=C4S3
InChI
InChI=1S/C12H6N4OS/c17-11-7-5-13-6-14-10(7)18-12-15-8-3-1-2-4-9(8)16(11)12/h1-6H
InChIKey
MFMARWRJMLLKOA-UHFFFAOYSA-N
Compound name
2-thia-4,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,11,13,15-heptaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02623 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03351 151.2
[M+Na]+ 277.01545 167.4
[M-H]- 253.01895 154.5
[M+NH4]+ 272.06005 169.1
[M+K]+ 292.98939 160.9
[M+H-H2O]+ 237.02349 143.7
[M+HCOO]- 299.02443 168.3
[M+CH3COO]- 313.04008 165.0
[M+Na-2H]- 275.00090 160.7
[M]+ 254.02568 158.7
[M]- 254.02678 158.7
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.