CID 511643

4,7-benzothiazoledione, 2,5-dimethyl-

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=CC(=O)C2=C(C1=O)N=C(S2)C
InChI
InChI=1S/C9H7NO2S/c1-4-3-6(11)9-7(8(4)12)10-5(2)13-9/h3H,1-2H3
InChIKey
FUHJILFPCUXBFQ-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

193.01974 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.6
[M+Na]+ 216.00896 148.9
[M-H]- 192.01246 141.3
[M+NH4]+ 211.05356 159.3
[M+K]+ 231.98290 145.7
[M+H-H2O]+ 176.01700 131.9
[M+HCOO]- 238.01794 154.8
[M+CH3COO]- 252.03359 182.4
[M+Na-2H]- 213.99441 138.8
[M]+ 193.01919 140.8
[M]- 193.02029 140.8
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

No patent data available for this compound.