CID 3041164

2,1,3-benzothia(s iv)diazol-4-ol, 7-amino-5-methyl-

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CC1=C(C2=NSN=C2C(=C1)N)O
InChI
InChI=1S/C7H7N3OS/c1-3-2-4(8)5-6(7(3)11)10-12-9-5/h2,11H,8H2,1H3
InChIKey
MGFRQYBTMKMPNI-UHFFFAOYSA-N
Compound name
7-amino-5-methyl-2,1,3-benzothiadiazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

181.03099 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03827 132.8
[M+Na]+ 204.02021 145.6
[M-H]- 180.02371 134.8
[M+NH4]+ 199.06481 153.5
[M+K]+ 219.99415 141.4
[M+H-H2O]+ 164.02825 127.3
[M+HCOO]- 226.02919 151.7
[M+CH3COO]- 240.04484 147.1
[M+Na-2H]- 202.00566 137.5
[M]+ 181.03044 135.7
[M]- 181.03154 135.7
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

patents stripe