CID 3005326

Nsc691080

Structural Information

Molecular Formula
C9H6N4OS
SMILES
C1=CC=C2C(=C1)C(=O)N3C(=N2)NNC3=S
InChI
InChI=1S/C9H6N4OS/c14-7-5-3-1-2-4-6(5)10-8-11-12-9(15)13(7)8/h1-4H,(H,10,11)(H,12,15)
InChIKey
INHHOOZWMOSMGF-UHFFFAOYSA-N
Compound name
3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[3,4-b]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.02623 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03351 142.9
[M+Na]+ 241.01545 157.6
[M-H]- 217.01895 142.4
[M+NH4]+ 236.06005 160.1
[M+K]+ 256.98939 150.2
[M+H-H2O]+ 201.02349 136.7
[M+HCOO]- 263.02443 157.0
[M+CH3COO]- 277.04008 155.7
[M+Na-2H]- 239.00090 149.2
[M]+ 218.02568 145.0
[M]- 218.02678 145.0
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.