CID 300464

62442-26-6

Structural Information

Molecular Formula
C12H10N4O2S2
SMILES
C1=CSC(=C1)C2NC(=O)N3N2C(=O)NC3C4=CC=CS4
InChI
InChI=1S/C12H10N4O2S2/c17-11-13-9(7-3-1-5-19-7)15-12(18)14-10(16(11)15)8-4-2-6-20-8/h1-6,9-10H,(H,13,17)(H,14,18)
InChIKey
LTJCUQVZDYZPDX-UHFFFAOYSA-N
Compound name
1,5-dithiophen-2-yl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0245 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03178 167.5
[M+Na]+ 329.01372 180.8
[M-H]- 305.01722 174.2
[M+NH4]+ 324.05832 186.0
[M+K]+ 344.98766 176.7
[M+H-H2O]+ 289.02176 164.4
[M+HCOO]- 351.02270 178.4
[M+CH3COO]- 365.03835 179.6
[M+Na-2H]- 326.99917 160.5
[M]+ 306.02395 170.2
[M]- 306.02505 170.2
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.