CID 768453

83797-51-7

Structural Information

Molecular Formula
C6H6N4S
SMILES
C1=CC2=NSN=C2C(=C1N)N
InChI
InChI=1S/C6H6N4S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2
InChIKey
KBTZPUWOUVFXHS-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazole-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

166.03131 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03859 127.5
[M+Na]+ 189.02053 139.7
[M-H]- 165.02403 130.1
[M+NH4]+ 184.06513 148.6
[M+K]+ 204.99447 135.6
[M+H-H2O]+ 149.02857 121.4
[M+HCOO]- 211.02951 148.4
[M+CH3COO]- 225.04516 142.0
[M+Na-2H]- 187.00598 133.5
[M]+ 166.03076 128.4
[M]- 166.03186 128.4
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

patents stripe