CID 3063270

2,1,3-benzothia(s(sup iv))diazole-5-methanethiol

Structural Information

Molecular Formula
C7H6N2S2
SMILES
C1=CC2=NSN=C2C=C1CS
InChI
InChI=1S/C7H6N2S2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
InChIKey
UKWBUIXEVGOXBT-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazol-5-ylmethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.99724 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.00452 130.1
[M+Na]+ 204.98646 143.3
[M-H]- 180.98996 133.3
[M+NH4]+ 200.03106 152.0
[M+K]+ 220.96040 139.0
[M+H-H2O]+ 164.99450 124.9
[M+HCOO]- 226.99544 144.5
[M+CH3COO]- 241.01109 144.7
[M+Na-2H]- 202.97191 134.3
[M]+ 181.99669 135.3
[M]- 181.99779 135.3
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.