CID 960719

3338-93-0

Structural Information

Molecular Formula
C7H7N3S
SMILES
CC1=C(C2=NSN=C2C=C1)N
InChI
InChI=1S/C7H7N3S/c1-4-2-3-5-7(6(4)8)10-11-9-5/h2-3H,8H2,1H3
InChIKey
HREWQZHLWPVDGL-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzothiadiazol-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

6
Patents

165.03607 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.043346 128.9
[M+Na]+ 188.025288 141.5
[M-H]- 164.028794 132.0
[M+NH4]+ 183.069893 150.8
[M+K]+ 203.999228 137.8
[M+H-H2O]+ 148.033330 123.0
[M+HCOO]- 210.034271 149.1
[M+CH3COO]- 224.049921 143.8
[M+Na-2H]- 186.010736 134.6
[M]+ 165.03552142 131.8
[M]- 165.03661858 131.8
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