CID 461480

Chembl156958

Structural Information

Molecular Formula
C7H7NOS2
SMILES
CN1SC2=CC=CC=C2S1=O
InChI
InChI=1S/C7H7NOS2/c1-8-10-6-4-2-3-5-7(6)11(8)9/h2-5H,1H3
InChIKey
NLUMVGZNRLTACH-UHFFFAOYSA-N
Compound name
2-methyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

184.9969 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.00418 132.4
[M+Na]+ 207.98612 144.1
[M-H]- 183.98962 136.5
[M+NH4]+ 203.03072 155.3
[M+K]+ 223.96006 140.3
[M+H-H2O]+ 167.99416 128.0
[M+HCOO]- 229.99510 145.4
[M+CH3COO]- 244.01075 146.7
[M+Na-2H]- 205.97157 134.6
[M]+ 184.99635 135.5
[M]- 184.99745 135.5
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