CID 2781249

5-methyl-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H6N2S
SMILES
CC1=CC2=NSN=C2C=C1
InChI
InChI=1S/C7H6N2S/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKey
XDQJAYFCPRWDOL-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

370
Patents

150.02516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 124.8
[M+Na]+ 173.014378 137.5
[M-H]- 149.017884 128.2
[M+NH4]+ 168.058983 147.7
[M+K]+ 188.988318 134.5
[M+H-H2O]+ 133.022420 119.0
[M+HCOO]- 195.023361 144.7
[M+CH3COO]- 209.039011 140.2
[M+Na-2H]- 170.999826 131.5
[M]+ 150.02461142 129.0
[M]- 150.02570858 129.0
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