CID 392246

Nsc692382

Structural Information

Molecular Formula
C12H9N5S
SMILES
CN1C=NC2=C(C1=N)SC3=NC4=CC=CC=C4N23
InChI
InChI=1S/C12H9N5S/c1-16-6-14-11-9(10(16)13)18-12-15-7-4-2-3-5-8(7)17(11)12/h2-6,13H,1H3
InChIKey
SLRLPJRQQJBSMA-UHFFFAOYSA-N
Compound name
5-methyl-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,9,11,13,15-hexaen-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05786 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06514 153.1
[M+Na]+ 278.04708 169.6
[M-H]- 254.05058 157.3
[M+NH4]+ 273.09168 173.1
[M+K]+ 294.02102 163.2
[M+H-H2O]+ 238.05512 146.7
[M+HCOO]- 300.05606 172.0
[M+CH3COO]- 314.07171 167.3
[M+Na-2H]- 276.03253 159.4
[M]+ 255.05731 160.3
[M]- 255.05841 160.3
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.