CID 24835490

88753-93-9

Structural Information

Molecular Formula
C12H11N3OS3
SMILES
CSC1=NN2C(=O)C3=C(N=C2S1)SC4=C3CCCC4
InChI
InChI=1S/C12H11N3OS3/c1-17-12-14-15-10(16)8-6-4-2-3-5-7(6)18-9(8)13-11(15)19-12/h2-5H2,1H3
InChIKey
MSDOAUVVQDBBAV-UHFFFAOYSA-N
Compound name
13-methylsulfanyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.00644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01372 161.0
[M+Na]+ 331.99566 177.0
[M-H]- 307.99916 164.7
[M+NH4]+ 327.04026 180.9
[M+K]+ 347.96960 170.6
[M+H-H2O]+ 292.00370 158.4
[M+HCOO]- 354.00464 167.5
[M+CH3COO]- 368.02029 173.6
[M+Na-2H]- 329.98111 163.3
[M]+ 309.00589 168.5
[M]- 309.00699 168.5
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.