CID 2781245

5-methoxy-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H6N2OS
SMILES
COC1=CC2=NSN=C2C=C1
InChI
InChI=1S/C7H6N2OS/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
InChIKey
XAPHRZKQDIJZDU-UHFFFAOYSA-N
Compound name
5-methoxy-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

69
Patents

166.02008 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.027356 128.4
[M+Na]+ 189.009298 140.9
[M-H]- 165.012804 131.7
[M+NH4]+ 184.053903 150.5
[M+K]+ 204.983238 138.3
[M+H-H2O]+ 149.017340 122.4
[M+HCOO]- 211.018281 148.5
[M+CH3COO]- 225.033931 143.6
[M+Na-2H]- 186.994746 135.2
[M]+ 166.01953142 134.0
[M]- 166.02062858 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe