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]+ 182.038266 132.8
[M+Na]+ 204.020208 145.6
[M-H]- 180.023714 134.8
[M+NH4]+ 199.064813 153.5
[M+K]+ 219.994148 141.4
[M+H-H2O]+ 164.028250 127.3
[M+HCOO]- 226.029191 151.7
[M+CH3COO]- 240.044841 147.1
[M+Na-2H]- 202.005656 137.5
[M]+ 181.03044142 135.7
[M]- 181.03153858 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