CID 135409014

Nsc653245

Structural Information

Molecular Formula
C10H7N5S2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=S)NC(=S)N3)N=N2
InChI
InChI=1S/C10H7N5S2/c16-9-7-8(11-10(17)12-9)15(14-13-7)6-4-2-1-3-5-6/h1-5H,(H2,11,12,16,17)
InChIKey
OFHZWSGOQOHGKQ-UHFFFAOYSA-N
Compound name
3-phenyl-4H-triazolo[4,5-d]pyrimidine-5,7-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.01428 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02156 151.5
[M+Na]+ 284.00350 166.8
[M-H]- 260.00700 151.9
[M+NH4]+ 279.04810 165.0
[M+K]+ 299.97744 157.0
[M+H-H2O]+ 244.01154 145.4
[M+HCOO]- 306.01248 160.4
[M+CH3COO]- 320.02813 163.1
[M+Na-2H]- 281.98895 154.3
[M]+ 261.01373 152.7
[M]- 261.01483 152.7
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.