CID 351236

2-methyl-1,2-benzisothiazolin-3-one

Structural Information

Molecular Formula
C8H7NOS
SMILES
CN1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
InChIKey
RDWXSJCICPOOKO-UHFFFAOYSA-N
Compound name
2-methyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1423
Patents

165.02484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 128.2
[M+Na]+ 188.01406 141.3
[M-H]- 164.01756 133.2
[M+NH4]+ 183.05866 151.9
[M+K]+ 203.98800 138.0
[M+H-H2O]+ 148.02210 123.2
[M+HCOO]- 210.02304 149.4
[M+CH3COO]- 224.03869 144.1
[M+Na-2H]- 185.99951 133.9
[M]+ 165.02429 133.4
[M]- 165.02539 133.4
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